CID 2735356

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

Structural Information

Molecular Formula
C9H10N4OS
SMILES
COC1=CC=C(C=C1)C2=NNC(=S)N2N
InChI
InChI=1S/C9H10N4OS/c1-14-7-4-2-6(3-5-7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
InChIKey
WNMOXHUUEHEKLB-UHFFFAOYSA-N
Compound name
4-amino-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

222.05753 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.064806 146.1
[M+Na]+ 245.046748 157.3
[M-H]- 221.050254 148.5
[M+NH4]+ 240.091353 162.2
[M+K]+ 261.020688 151.8
[M+H-H2O]+ 205.054790 138.6
[M+HCOO]- 267.055731 163.3
[M+CH3COO]- 281.071381 158.5
[M+Na-2H]- 243.032196 147.8
[M]+ 222.05698142 146.5
[M]- 222.05807858 146.5
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