CID 689059

13229-01-1

Structural Information

Molecular Formula
C9H10N4S
SMILES
CC1=CC=C(C=C1)C2=NNC(=S)N2N
InChI
InChI=1S/C9H10N4S/c1-6-2-4-7(5-3-6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKey
MXONMXJEHNDQPJ-UHFFFAOYSA-N
Compound name
4-amino-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

206.06262 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06990 142.9
[M+Na]+ 229.05184 154.4
[M-H]- 205.05534 145.4
[M+NH4]+ 224.09644 159.8
[M+K]+ 245.02578 148.3
[M+H-H2O]+ 189.05988 135.6
[M+HCOO]- 251.06082 159.9
[M+CH3COO]- 265.07647 155.5
[M+Na-2H]- 227.03729 144.5
[M]+ 206.06207 141.9
[M]- 206.06317 141.9
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