CID 702150

5-(4-tert-butylphenyl)-4-methyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C13H17N3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2C
InChI
InChI=1S/C13H17N3S/c1-13(2,3)10-7-5-9(6-8-10)11-14-15-12(17)16(11)4/h5-8H,1-4H3,(H,15,17)
InChIKey
WBHKPLKLHZOBRB-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

33
Patents

247.11432 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12160 157.9
[M+Na]+ 270.10354 168.9
[M-H]- 246.10704 160.7
[M+NH4]+ 265.14814 174.0
[M+K]+ 286.07748 163.1
[M+H-H2O]+ 230.11158 150.9
[M+HCOO]- 292.11252 171.7
[M+CH3COO]- 306.12817 190.6
[M+Na-2H]- 268.08899 158.5
[M]+ 247.11377 159.4
[M]- 247.11487 159.4
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.