CID 1214965

4-amino-5-(3,4,5-trimethoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C11H14N4O3S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)N2N
InChI
InChI=1S/C11H14N4O3S/c1-16-7-4-6(5-8(17-2)9(7)18-3)10-13-14-11(19)15(10)12/h4-5H,12H2,1-3H3,(H,14,19)
InChIKey
NALLUPJPVVQUMH-UHFFFAOYSA-N
Compound name
4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

15
Patents

282.07867 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08595 163.9
[M+Na]+ 305.06789 175.4
[M+NH4]+ 300.11249 169.4
[M+K]+ 321.04183 170.8
[M-H]- 281.07139 164.9
[M+Na-2H]- 303.05334 168.0
[M]+ 282.07812 166.0
[M]- 282.07922 166.0
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