PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[(4-methylpiperazin-1-yl)sulfamoyl]phenyl]acetamide (C23H26Cl2N8O3S2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)NS(=O)(=O)C2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C5CC5)Cl)Cl

InChI

InChI=1S/C23H26Cl2N8O3S2/c1-31-8-10-32(11-9-31)30-38(35,36)17-5-6-20(18(24)13-17)26-22(34)14-37-23-27-28-29-33(23)21-7-4-16(12-19(21)25)15-2-3-15/h4-7,12-13,15,30H,2-3,8-11,14H2,1H3,(H,26,34)

InChIKey

KESZTUJZPPBNPC-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[(4-methylpiperazin-1-yl)sulfamoyl]phenyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	597.10188	222.4
[M+Na]+	619.08382	229.6
[M-H]-	595.08732	229.0
[M+NH4]+	614.12842	217.0
[M+K]+	635.05776	219.9
[M+H-H2O]+	579.09186	214.0
[M+HCOO]-	641.09280	218.7
[M+CH3COO]-	655.10845	225.8
[M+Na-2H]-	617.06927	220.0
[M]+	596.09405	227.2
[M]-	596.09515	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.10188

222.4

[M+Na]+

619.08382

229.6

[M-H]-

595.08732

229.0

[M+NH4]+

614.12842

217.0

[M+K]+

635.05776

219.9

[M+H-H2O]+

579.09186

214.0

[M+HCOO]-

641.09280

218.7

[M+CH3COO]-

655.10845

225.8

[M+Na-2H]-

617.06927

220.0

[M]+

596.09405

227.2

[M]-

596.09515

227.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[(4-methylpiperazin-1-yl)sulfamoyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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