CID 6880107

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

Structural Information

Molecular Formula
C23H20N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C23H20N4OS/c1-17-6-5-9-20(14-17)22-25-26-23(29)27(22)24-15-18-10-12-21(13-11-18)28-16-19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,26,29)/b24-15+
InChIKey
OUZDRYWAANYJJK-BUVRLJJBSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.13577 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.143046 196.3
[M+Na]+ 423.124988 205.7
[M-H]- 399.128494 205.8
[M+NH4]+ 418.169593 205.1
[M+K]+ 439.098928 196.3
[M+H-H2O]+ 383.133030 185.1
[M+HCOO]- 445.133971 213.8
[M+CH3COO]- 459.149621 205.7
[M+Na-2H]- 421.110436 196.6
[M]+ 400.13522142 198.5
[M]- 400.13631858 198.5
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

No patent data available for this compound.