CID 45792444

2-(5-chloro-1-methyl-1h-imidazol-2-yl)ethanethioamide

Structural Information

Molecular Formula
C6H8ClN3S
SMILES
CN1C(=CN=C1CC(=S)N)Cl
InChI
InChI=1S/C6H8ClN3S/c1-10-4(7)3-9-6(10)2-5(8)11/h3H,2H2,1H3,(H2,8,11)
InChIKey
IYUSTRWYBNIMOS-UHFFFAOYSA-N
Compound name
2-(5-chloro-1-methylimidazol-2-yl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.01274 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.020016 137.4
[M+Na]+ 212.001958 148.1
[M-H]- 188.005464 138.9
[M+NH4]+ 207.046563 157.6
[M+K]+ 227.975898 143.7
[M+H-H2O]+ 172.010000 131.7
[M+HCOO]- 234.010941 150.6
[M+CH3COO]- 248.026591 181.7
[M+Na-2H]- 209.987406 137.5
[M]+ 189.01219142 139.5
[M]- 189.01328858 139.5
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.