PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]acetamide (C23H25Cl2N7O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25Cl2N7O3S2/c1-30-8-10-31(11-9-30)37(34,35)17-5-6-20(18(24)13-17)26-22(33)14-36-23-27-28-29-32(23)21-7-4-16(12-19(21)25)15-2-3-15/h4-7,12-13,15H,2-3,8-11,14H2,1H3,(H,26,33)

InChIKey

XVDHBCCGSRJHJZ-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]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]+	582.09102	222.4
[M+Na]+	604.07296	230.4
[M-H]-	580.07646	229.0
[M+NH4]+	599.11756	217.7
[M+K]+	620.04690	220.9
[M+H-H2O]+	564.08100	213.6
[M+HCOO]-	626.08194	217.6
[M+CH3COO]-	640.09759	226.1
[M+Na-2H]-	602.05841	218.2
[M]+	581.08319	227.5
[M]-	581.08429	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.09102

222.4

[M+Na]+

604.07296

230.4

[M-H]-

580.07646

229.0

[M+NH4]+

599.11756

217.7

[M+K]+

620.04690

220.9

[M+H-H2O]+

564.08100

213.6

[M+HCOO]-

626.08194

217.6

[M+CH3COO]-

640.09759

226.1

[M+Na-2H]-

602.05841

218.2

[M]+

581.08319

227.5

[M]-

581.08429

227.5

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)sulfonyl-phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe