PubChemLite - 178980-38-6 (C22H24Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)CCOC(=O)N)CC2=CC=CC=C2N)SC3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C22H24Cl2N4O2S/c1-13(2)20-21(31-17-10-15(23)9-16(24)11-17)28(12-14-5-3-4-6-18(14)25)19(27-20)7-8-30-22(26)29/h3-6,9-11,13H,7-8,12,25H2,1-2H3,(H2,26,29)

InChIKey

SHEAESWCGNXJKS-UHFFFAOYSA-N

Compound name

2-[1-[(2-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate

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]+	479.10698	211.8
[M+Na]+	501.08892	220.1
[M-H]-	477.09242	218.4
[M+NH4]+	496.13352	220.3
[M+K]+	517.06286	212.0
[M+H-H2O]+	461.09696	203.6
[M+HCOO]-	523.09790	217.8
[M+CH3COO]-	537.11355	237.8
[M+Na-2H]-	499.07437	205.4
[M]+	478.09915	218.6
[M]-	478.10025	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.10698

211.8

[M+Na]+

501.08892

220.1

[M-H]-

477.09242

218.4

[M+NH4]+

496.13352

220.3

[M+K]+

517.06286

212.0

[M+H-H2O]+

461.09696

203.6

[M+HCOO]-

523.09790

217.8

[M+CH3COO]-

537.11355

237.8

[M+Na-2H]-

499.07437

205.4

[M]+

478.09915

218.6

[M]-

478.10025

218.6

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

178980-38-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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