CID 3003877

4-butyl-5-imino-1,2,4-triazolidine-3-thione

Structural Information

Molecular Formula
C6H12N4S
SMILES
CCCCN1C(=NNC1=S)N
InChI
InChI=1S/C6H12N4S/c1-2-3-4-10-5(7)8-9-6(10)11/h2-4H2,1H3,(H2,7,8)(H,9,11)
InChIKey
YVYGAERHPMSKME-UHFFFAOYSA-N
Compound name
3-amino-4-butyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.07826 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08554 135.6
[M+Na]+ 195.06748 145.7
[M-H]- 171.07098 134.2
[M+NH4]+ 190.11208 153.8
[M+K]+ 211.04142 141.5
[M+H-H2O]+ 155.07552 128.7
[M+HCOO]- 217.07646 151.8
[M+CH3COO]- 231.09211 177.5
[M+Na-2H]- 193.05293 136.6
[M]+ 172.07771 135.3
[M]- 172.07881 135.3
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.