PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide (C25H29Cl2N7O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)N4CCN(CC4)C)Cl)Cl

InChI

InChI=1S/C25H29Cl2N7O2S/c1-25(2,3)17-6-8-21(19(27)14-17)34-24(29-30-31-34)37-15-22(35)28-20-7-5-16(13-18(20)26)23(36)33-11-9-32(4)10-12-33/h5-8,13-14H,9-12,15H2,1-4H3,(H,28,35)

InChIKey

ILMYPKVSVDQMRP-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-methylpiperazine-1-carbonyl)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]+	562.15538	229.1
[M+Na]+	584.13732	235.6
[M-H]-	560.14082	233.9
[M+NH4]+	579.18192	229.0
[M+K]+	600.11126	227.6
[M+H-H2O]+	544.14536	217.3
[M+HCOO]-	606.14630	224.9
[M+CH3COO]-	620.16195	233.1
[M+Na-2H]-	582.12277	223.5
[M]+	561.14755	232.8
[M]-	561.14865	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.15538

229.1

[M+Na]+

584.13732

235.6

[M-H]-

560.14082

233.9

[M+NH4]+

579.18192

229.0

[M+K]+

600.11126

227.6

[M+H-H2O]+

544.14536

217.3

[M+HCOO]-

606.14630

224.9

[M+CH3COO]-

620.16195

233.1

[M+Na-2H]-

582.12277

223.5

[M]+

561.14755

232.8

[M]-

561.14865

232.8

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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