CID 695154

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

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 165.9
[M+Na]+ 296.11919 176.3
[M-H]- 272.12269 168.4
[M+NH4]+ 291.16379 180.8
[M+K]+ 312.09313 169.4
[M+H-H2O]+ 256.12723 158.5
[M+HCOO]- 318.12817 179.2
[M+CH3COO]- 332.14382 195.7
[M+Na-2H]- 294.10464 165.6
[M]+ 273.12942 167.4
[M]- 273.13052 167.4
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.