CID 689102

64310-34-5

Structural Information

Molecular Formula
C9H9N3S
SMILES
CC1=CC=C(C=C1)C2=NC(=S)NN2
InChI
InChI=1S/C9H9N3S/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKey
DEVMOFPQIPHPDM-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

191.05171 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.058986 138.8
[M+Na]+ 214.040928 149.9
[M-H]- 190.044434 140.1
[M+NH4]+ 209.085533 156.0
[M+K]+ 230.014868 143.6
[M+H-H2O]+ 174.048970 131.9
[M+HCOO]- 236.049911 154.0
[M+CH3COO]- 250.065561 151.3
[M+Na-2H]- 212.026376 141.0
[M]+ 191.05116142 137.3
[M]- 191.05225858 137.3
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