CID 823320

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

Structural Information

Molecular Formula
C10H12N4OS
SMILES
COC1=CC=C(C=C1)CC2=NNC(=S)N2N
InChI
InChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-9-12-13-10(16)14(9)11/h2-5H,6,11H2,1H3,(H,13,16)
InChIKey
RPGVZQCLIGREBE-UHFFFAOYSA-N
Compound name
4-amino-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

236.07318 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08046 150.3
[M+Na]+ 259.06240 161.1
[M-H]- 235.06590 152.6
[M+NH4]+ 254.10700 165.9
[M+K]+ 275.03634 155.3
[M+H-H2O]+ 219.07044 142.6
[M+HCOO]- 281.07138 167.2
[M+CH3COO]- 295.08703 162.3
[M+Na-2H]- 257.04785 151.5
[M]+ 236.07263 151.0
[M]- 236.07373 151.0
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