CID 6880174

4-({(e)-[3-(benzyloxy)-4-methoxyphenyl]methylidene}amino)-5-(3-methylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C24H22N4O2S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)OC)OCC4=CC=CC=C4
InChI
InChI=1S/C24H22N4O2S/c1-17-7-6-10-20(13-17)23-26-27-24(31)28(23)25-15-19-11-12-21(29-2)22(14-19)30-16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,27,31)/b25-15+
InChIKey
NLZJLZCLMHGDIX-MFKUBSTISA-N
Compound name
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.14636 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15364 204.4
[M+Na]+ 453.13558 213.7
[M-H]- 429.13908 214.1
[M+NH4]+ 448.18018 212.0
[M+K]+ 469.10952 204.9
[M+H-H2O]+ 413.14362 192.9
[M+HCOO]- 475.14456 221.7
[M+CH3COO]- 489.16021 213.4
[M+Na-2H]- 451.12103 203.7
[M]+ 430.14581 208.6
[M]- 430.14691 208.6
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

No patent data available for this compound.