CID 6881997

2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-ethoxyphenyl)methylidene]acetohydrazide

Structural Information

Molecular Formula
C25H22BrN5O2S
SMILES
CCOC1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H22BrN5O2S/c1-2-33-22-14-8-18(9-15-22)16-27-28-23(32)17-34-25-30-29-24(19-10-12-20(26)13-11-19)31(25)21-6-4-3-5-7-21/h3-16H,2,17H2,1H3,(H,28,32)/b27-16+
InChIKey
QOKDQBBAMZPJIC-JVWAILMASA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.06775 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.07503 207.8
[M+Na]+ 558.05697 217.3
[M-H]- 534.06047 220.3
[M+NH4]+ 553.10157 215.6
[M+K]+ 574.03091 203.0
[M+H-H2O]+ 518.06501 203.0
[M+HCOO]- 580.06595 224.3
[M+CH3COO]- 594.08160 217.8
[M+Na-2H]- 556.04242 210.1
[M]+ 535.06720 230.7
[M]- 535.06830 230.7
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.