PubChemLite - Schembl6167205 (C22H22Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)NC(=O)C)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C22H22Cl2N4O3S/c1-13(2)20-21(32-18-9-16(23)8-17(24)10-18)28(11-15-4-6-25-7-5-15)19(27-20)12-31-22(30)26-14(3)29/h4-10,13H,11-12H2,1-3H3,(H,26,29,30)

InChIKey

BJQPWKSBURMHGP-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-acetylcarbamate

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]+	493.08626	211.1
[M+Na]+	515.06820	219.2
[M-H]-	491.07170	217.4
[M+NH4]+	510.11280	218.1
[M+K]+	531.04214	212.3
[M+H-H2O]+	475.07624	202.1
[M+HCOO]-	537.07718	215.5
[M+CH3COO]-	551.09283	236.0
[M+Na-2H]-	513.05365	205.9
[M]+	492.07843	220.3
[M]-	492.07953	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.08626

211.1

[M+Na]+

515.06820

219.2

[M-H]-

491.07170

217.4

[M+NH4]+

510.11280

218.1

[M+K]+

531.04214

212.3

[M+H-H2O]+

475.07624

202.1

[M+HCOO]-

537.07718

215.5

[M+CH3COO]-

551.09283

236.0

[M+Na-2H]-

513.05365

205.9

[M]+

492.07843

220.3

[M]-

492.07953

220.3

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

Schembl6167205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe