CID 54595014

4-(2-aminoethyl)-5-methyl-4h-1,2,4-triazole-3-thiol hydrochloride

Structural Information

Molecular Formula
C5H10N4S
SMILES
CC1=NNC(=S)N1CCN
InChI
InChI=1S/C5H10N4S/c1-4-7-8-5(10)9(4)3-2-6/h2-3,6H2,1H3,(H,8,10)
InChIKey
KRZRHRYYDBJKHS-UHFFFAOYSA-N
Compound name
4-(2-aminoethyl)-3-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.06262 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06990 131.3
[M+Na]+ 181.05184 141.9
[M-H]- 157.05534 130.2
[M+NH4]+ 176.09644 150.1
[M+K]+ 197.02578 137.9
[M+H-H2O]+ 141.05988 124.6
[M+HCOO]- 203.06082 147.8
[M+CH3COO]- 217.07647 174.5
[M+Na-2H]- 179.03729 132.8
[M]+ 158.06207 130.7
[M]- 158.06317 130.7
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.