CID 9642780

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

Structural Information

Molecular Formula
C31H26BrN5O3S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br)OCC5=CC=CC=C5
InChI
InChI=1S/C31H26BrN5O3S/c1-39-28-18-23(12-17-27(28)40-20-22-8-4-2-5-9-22)19-33-34-29(38)21-41-31-36-35-30(24-13-15-25(32)16-14-24)37(31)26-10-6-3-7-11-26/h2-19H,20-21H2,1H3,(H,34,38)/b33-19+
InChIKey
OKWZLOKXIBDOSS-HNSNBQBZSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.094 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.10128 229.9
[M+Na]+ 650.08322 237.6
[M-H]- 626.08672 244.5
[M+NH4]+ 645.12782 233.3
[M+K]+ 666.05716 223.8
[M+H-H2O]+ 610.09126 223.9
[M+HCOO]- 672.09220 245.4
[M+CH3COO]- 686.10785 237.9
[M+Na-2H]- 648.06867 231.2
[M]+ 627.09345 252.9
[M]- 627.09455 252.9
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.