CID 2776276

1h-imidazole-4-carbothioamide

Structural Information

Molecular Formula
C4H5N3S
SMILES
C1=C(NC=N1)C(=S)N
InChI
InChI=1S/C4H5N3S/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
InChIKey
CUOPCGNBQZKKNU-UHFFFAOYSA-N
Compound name
1H-imidazole-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

127.02042 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.02770 123.4
[M+Na]+ 150.00964 132.8
[M+NH4]+ 145.05424 131.3
[M+K]+ 165.98358 128.3
[M-H]- 126.01314 123.6
[M+Na-2H]- 147.99509 127.7
[M]+ 127.01987 124.9
[M]- 127.02097 124.9
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

patents stripe