CID 3042662

Urea, 1-((1-(p-chlorophenyl)imidazol-2-ylthio)acetyl)-3-methyl-

Structural Information

Molecular Formula
C13H13ClN4O2S
SMILES
CNC(=O)NC(=O)CSC1=NC=CN1C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H13ClN4O2S/c1-15-12(20)17-11(19)8-21-13-16-6-7-18(13)10-4-2-9(14)3-5-10/h2-7H,8H2,1H3,(H2,15,17,19,20)
InChIKey
DVRZCMRRZKSYFA-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.04477 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.052046 172.0
[M+Na]+ 347.033988 179.9
[M-H]- 323.037494 176.8
[M+NH4]+ 342.078593 186.2
[M+K]+ 363.007928 174.6
[M+H-H2O]+ 307.042030 164.2
[M+HCOO]- 369.042971 186.0
[M+CH3COO]- 383.058621 206.0
[M+Na-2H]- 345.019436 172.3
[M]+ 324.04422142 176.1
[M]- 324.04531858 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.