CID 6878682

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

Structural Information

Molecular Formula
C23H19ClN4O2S
SMILES
COC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)OCC4=CC=CC=C4
InChI
InChI=1S/C23H19ClN4O2S/c1-29-20-11-10-17(12-21(20)30-15-16-6-3-2-4-7-16)14-25-28-22(26-27-23(28)31)18-8-5-9-19(24)13-18/h2-14H,15H2,1H3,(H,27,31)/b25-14+
InChIKey
KLRWJDXDKKLDOU-AFUMVMLFSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.09174 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.09902 206.6
[M+Na]+ 473.08096 216.9
[M-H]- 449.08446 216.2
[M+NH4]+ 468.12556 214.3
[M+K]+ 489.05490 207.3
[M+H-H2O]+ 433.08900 195.5
[M+HCOO]- 495.08994 219.5
[M+CH3COO]- 509.10559 215.5
[M+Na-2H]- 471.06641 205.8
[M]+ 450.09119 212.7
[M]- 450.09229 212.7
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.