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]+ 190.02002 137.4
[M+Na]+ 212.00196 148.1
[M-H]- 188.00546 138.9
[M+NH4]+ 207.04656 157.6
[M+K]+ 227.97590 143.7
[M+H-H2O]+ 172.01000 131.7
[M+HCOO]- 234.01094 150.6
[M+CH3COO]- 248.02659 181.7
[M+Na-2H]- 209.98741 137.5
[M]+ 189.01219 139.5
[M]- 189.01329 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.