CID 854615

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

Structural Information

Molecular Formula
C10H12N4O2S
SMILES
COC1=C(C=C(C=C1)C2=NNC(=S)N2N)OC
InChI
InChI=1S/C10H12N4O2S/c1-15-7-4-3-6(5-8(7)16-2)9-12-13-10(17)14(9)11/h3-5H,11H2,1-2H3,(H,13,17)
InChIKey
UVDXESRWIPPBPS-UHFFFAOYSA-N
Compound name
4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

252.0681 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.075376 153.9
[M+Na]+ 275.057318 165.2
[M-H]- 251.060824 156.5
[M+NH4]+ 270.101923 168.9
[M+K]+ 291.031258 160.0
[M+H-H2O]+ 235.065360 146.3
[M+HCOO]- 297.066301 170.9
[M+CH3COO]- 311.081951 191.7
[M+Na-2H]- 273.042766 154.5
[M]+ 252.06755142 156.4
[M]- 252.06864858 156.4
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