CID 6879607

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

Structural Information

Molecular Formula
C16H14N4OS
SMILES
COC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3
InChI
InChI=1S/C16H14N4OS/c1-21-14-9-5-8-13(10-14)15-18-19-16(22)20(15)17-11-12-6-3-2-4-7-12/h2-11H,1H3,(H,19,22)/b17-11+
InChIKey
FORRJNBPDIAXII-GZTJUZNOSA-N
Compound name
4-[(E)-benzylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

310.08884 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 170.5
[M+Na]+ 333.07806 185.3
[M+NH4]+ 328.12266 177.9
[M+K]+ 349.05200 177.0
[M-H]- 309.08156 175.5
[M+Na-2H]- 331.06351 180.1
[M]+ 310.08829 174.5
[M]- 310.08939 174.5
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

patents stripe