CID 6879587

478255-62-8

Structural Information

Molecular Formula
C23H20N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C23H20N4OS/c1-17-7-5-11-20(13-17)22-25-26-23(29)27(22)24-15-19-10-6-12-21(14-19)28-16-18-8-3-2-4-9-18/h2-15H,16H2,1H3,(H,26,29)/b24-15+
InChIKey
POMJQIYYOHQDHV-BUVRLJJBSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-(3-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 195.3
[M+Na]+ 423.12499 212.0
[M+NH4]+ 418.16959 202.7
[M+K]+ 439.09893 201.9
[M-H]- 399.12849 203.1
[M+Na-2H]- 421.11044 207.1
[M]+ 400.13522 200.5
[M]- 400.13632 200.5
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.