PubChemLite - (1s,2s)-2-(4-(5-((5-chloropyridin-2-yl)thio)-1-methyl-1h-imidazol-4-yl)phenyl)-n,n-dimethylcyclopropanecarboxamide (C21H21ClN4OS)

Structural Information

Molecular Formula

SMILES

CN1C=NC(=C1SC2=NC=C(C=C2)Cl)C3=CC=C(C=C3)[C@H]4C[C@@H]4C(=O)N(C)C

InChI

InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1

InChIKey

WRBFPGYDKJBYBI-SJORKVTESA-N

Compound name

(1S,2S)-2-[4-[5-(5-chloropyridin-2-yl)sulfanyl-1-methylimidazol-4-yl]phenyl]-N,N-dimethylcyclopropane-1-carboxamide

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]+	413.11974	194.0
[M+Na]+	435.10168	204.6
[M-H]-	411.10518	204.8
[M+NH4]+	430.14628	199.8
[M+K]+	451.07562	196.9
[M+H-H2O]+	395.10972	184.6
[M+HCOO]-	457.11066	206.5
[M+CH3COO]-	471.12631	203.5
[M+Na-2H]-	433.08713	190.7
[M]+	412.11191	202.5
[M]-	412.11301	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.11974

194.0

[M+Na]+

435.10168

204.6

[M-H]-

411.10518

204.8

[M+NH4]+

430.14628

199.8

[M+K]+

451.07562

196.9

[M+H-H2O]+

395.10972

184.6

[M+HCOO]-

457.11066

206.5

[M+CH3COO]-

471.12631

203.5

[M+Na-2H]-

433.08713

190.7

[M]+

412.11191

202.5

[M]-

412.11301

202.5

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

(1s,2s)-2-(4-(5-((5-chloropyridin-2-yl)thio)-1-methyl-1h-imidazol-4-yl)phenyl)-n,n-dimethylcyclopropanecarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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