CID 3022080

4-benzyl-2-mercaptoimidazole

Structural Information

Molecular Formula
C10H10N2S
SMILES
C1=CC=C(C=C1)CC2=CNC(=S)N2
InChI
InChI=1S/C10H10N2S/c13-10-11-7-9(12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12,13)
InChIKey
RTDFNIFOTIEEMU-UHFFFAOYSA-N
Compound name
4-benzyl-1,3-dihydroimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

190.05647 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.06375 138.6
[M+Na]+ 213.04569 148.3
[M-H]- 189.04919 140.7
[M+NH4]+ 208.09029 156.8
[M+K]+ 229.01963 142.0
[M+H-H2O]+ 173.05373 132.0
[M+HCOO]- 235.05467 154.8
[M+CH3COO]- 249.07032 151.1
[M+Na-2H]- 211.03114 141.2
[M]+ 190.05592 136.6
[M]- 190.05702 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe