CID 764321

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

Structural Information

Molecular Formula
C12H13N3OS
SMILES
COC1=CC=C(C=C1)C2=NNC(=S)N2CC=C
InChI
InChI=1S/C12H13N3OS/c1-3-8-15-11(13-14-12(15)17)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3,(H,14,17)
InChIKey
MVQQXNAKPPUALI-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-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

247.07793 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08521 154.4
[M+Na]+ 270.06715 165.5
[M-H]- 246.07065 156.9
[M+NH4]+ 265.11175 170.1
[M+K]+ 286.04109 159.3
[M+H-H2O]+ 230.07519 146.8
[M+HCOO]- 292.07613 170.5
[M+CH3COO]- 306.09178 189.1
[M+Na-2H]- 268.05260 154.8
[M]+ 247.07738 156.8
[M]- 247.07848 156.8
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.