CID 2405215

87239-95-0

Structural Information

Molecular Formula
C9H10N4S
SMILES
CC1=CC=CC=C1C2=NNC(=S)N2N
InChI
InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKey
CUEYNOAJNUCBAP-UHFFFAOYSA-N
Compound name
4-amino-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

206.06262 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.069896 142.9
[M+Na]+ 229.051838 154.4
[M-H]- 205.055344 145.4
[M+NH4]+ 224.096443 159.8
[M+K]+ 245.025778 148.3
[M+H-H2O]+ 189.059880 135.6
[M+HCOO]- 251.060821 159.9
[M+CH3COO]- 265.076471 155.5
[M+Na-2H]- 227.037286 144.5
[M]+ 206.06207142 141.9
[M]- 206.06316858 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