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]+ 401.14305 196.3
[M+Na]+ 423.12499 205.7
[M-H]- 399.12849 205.8
[M+NH4]+ 418.16959 205.1
[M+K]+ 439.09893 196.3
[M+H-H2O]+ 383.13303 185.1
[M+HCOO]- 445.13397 213.8
[M+CH3COO]- 459.14962 205.7
[M+Na-2H]- 421.11044 196.6
[M]+ 400.13522 198.5
[M]- 400.13632 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.