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]+ 248.121596 157.9
[M+Na]+ 270.103538 168.9
[M-H]- 246.107044 160.7
[M+NH4]+ 265.148143 174.0
[M+K]+ 286.077478 163.1
[M+H-H2O]+ 230.111580 150.9
[M+HCOO]- 292.112521 171.7
[M+CH3COO]- 306.128171 190.6
[M+Na-2H]- 268.088986 158.5
[M]+ 247.11377142 159.4
[M]- 247.11486858 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

literature stripe

Patent stripe

patents stripe