CID 18521648

1h-imidazole-2-carbothioamide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

501
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 122.8
[M+Na]+ 150.00964 131.7
[M-H]- 126.01314 122.6
[M+NH4]+ 145.05424 143.4
[M+K]+ 165.98358 128.7
[M+H-H2O]+ 110.01768 116.5
[M+HCOO]- 172.01862 140.0
[M+CH3COO]- 186.03427 167.0
[M+Na-2H]- 147.99509 125.3
[M]+ 127.01987 120.0
[M]- 127.02097 120.0
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