CID 3745694

1-amino-4-phenyl-1h-imidazole-2-thiol

Structural Information

Molecular Formula
C9H9N3S
SMILES
C1=CC=C(C=C1)C2=CN(C(=S)N2)N
InChI
InChI=1S/C9H9N3S/c10-12-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,13)
InChIKey
ZDIHAIJCTCESGY-UHFFFAOYSA-N
Compound name
3-amino-5-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

191.05171 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.058986 138.0
[M+Na]+ 214.040928 148.6
[M-H]- 190.044434 141.5
[M+NH4]+ 209.085533 156.6
[M+K]+ 230.014868 142.8
[M+H-H2O]+ 174.048970 131.2
[M+HCOO]- 236.049911 156.4
[M+CH3COO]- 250.065561 151.1
[M+Na-2H]- 212.026376 140.5
[M]+ 191.05116142 136.2
[M]- 191.05225858 136.2
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