CID 1201386

2-mercaptoimidazole

Structural Information

Molecular Formula
C3H4N2S
SMILES
C1=CNC(=S)N1
InChI
InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
InChIKey
OXFSTTJBVAAALW-UHFFFAOYSA-N
Compound name
1,3-dihydroimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

40
References

15501
Patents

100.00952 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.016796 114.9
[M+Na]+ 122.998738 125.0
[M-H]- 99.002244 114.0
[M+NH4]+ 118.043343 136.7
[M+K]+ 138.972678 121.6
[M+H-H2O]+ 83.006780 109.6
[M+HCOO]- 145.007721 131.6
[M+CH3COO]- 159.023371 128.8
[M+Na-2H]- 120.984186 119.0
[M]+ 100.00897142 112.3
[M]- 100.01006858 112.3
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