PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-(methanesulfonamido)-3-methyl-but-1-ynyl]phenyl]acetamide (C24H24Cl2N6O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NS(=O)(=O)C

InChI

InChI=1S/C24H24Cl2N6O3S2/c1-24(2,29-37(3,34)35)11-10-15-4-8-20(18(25)12-15)27-22(33)14-36-23-28-30-31-32(23)21-9-7-17(13-19(21)26)16-5-6-16/h4,7-9,12-13,16,29H,5-6,14H2,1-3H3,(H,27,33)

InChIKey

MBZDMWOGVIMJCO-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-(methanesulfonamido)-3-methylbut-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]+	579.08008	227.1
[M+Na]+	601.06202	240.2
[M-H]-	577.06552	232.6
[M+NH4]+	596.10662	226.2
[M+K]+	617.03596	228.7
[M+H-H2O]+	561.07006	215.9
[M+HCOO]-	623.07100	223.5
[M+CH3COO]-	637.08665	249.3
[M+Na-2H]-	599.04747	225.5
[M]+	578.07225	230.7
[M]-	578.07335	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.08008

227.1

[M+Na]+

601.06202

240.2

[M-H]-

577.06552

232.6

[M+NH4]+

596.10662

226.2

[M+K]+

617.03596

228.7

[M+H-H2O]+

561.07006

215.9

[M+HCOO]-

623.07100

223.5

[M+CH3COO]-

637.08665

249.3

[M+Na-2H]-

599.04747

225.5

[M]+

578.07225

230.7

[M]-

578.07335

230.7

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-[3-(methanesulfonamido)-3-methyl-but-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe