PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]acetamide (C27H31Cl2N7OS)

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#CCN4CCN(CC4)C)Cl)Cl

InChI

InChI=1S/C27H31Cl2N7OS/c1-27(2,3)20-8-10-24(22(29)17-20)36-26(31-32-33-36)38-18-25(37)30-23-9-7-19(16-21(23)28)6-5-11-35-14-12-34(4)13-15-35/h7-10,16-17H,11-15,18H2,1-4H3,(H,30,37)

InChIKey

CNDHRTVDZXZWDC-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]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]+	572.17604	231.8
[M+Na]+	594.15798	239.4
[M-H]-	570.16148	231.8
[M+NH4]+	589.20258	230.2
[M+K]+	610.13192	229.3
[M+H-H2O]+	554.16602	212.7
[M+HCOO]-	616.16696	223.2
[M+CH3COO]-	630.18261	233.1
[M+Na-2H]-	592.14343	224.2
[M]+	571.16821	228.2
[M]-	571.16931	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.17604

231.8

[M+Na]+

594.15798

239.4

[M-H]-

570.16148

231.8

[M+NH4]+

589.20258

230.2

[M+K]+

610.13192

229.3

[M+H-H2O]+

554.16602

212.7

[M+HCOO]-

616.16696

223.2

[M+CH3COO]-

630.18261

233.1

[M+Na-2H]-

592.14343

224.2

[M]+

571.16821

228.2

[M]-

571.16931

228.2

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-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe