CID 695154

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

Structural Information

Molecular Formula
C15H19N3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2CC=C
InChI
InChI=1S/C15H19N3S/c1-5-10-18-13(16-17-14(18)19)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,17,19)
InChIKey
DWHZDECQMUUDJV-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.12997 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.13725 167.5
[M+Na]+ 296.11919 180.4
[M+NH4]+ 291.16379 174.4
[M+K]+ 312.09313 173.2
[M-H]- 272.12269 168.9
[M+Na-2H]- 294.10464 173.1
[M]+ 273.12942 170.2
[M]- 273.13052 170.2
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.