CID 5275717

4h-1,2,4-triazole-3-carbothioamide

Structural Information

Molecular Formula
C3H4N4S
SMILES
C1=NNC(=N1)C(=S)N
InChI
InChI=1S/C3H4N4S/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)
InChIKey
VYJPYFZLFQUVFZ-UHFFFAOYSA-N
Compound name
1H-1,2,4-triazole-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

128.01567 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.02295 122.4
[M+Na]+ 151.00489 131.8
[M-H]- 127.00839 121.0
[M+NH4]+ 146.04949 141.6
[M+K]+ 166.97883 128.9
[M+H-H2O]+ 111.01293 115.5
[M+HCOO]- 173.01387 138.6
[M+CH3COO]- 187.02952 167.0
[M+Na-2H]- 148.99034 125.3
[M]+ 128.01512 119.7
[M]- 128.01622 119.7
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