CID 9631865

4-br-2-(2-(((4-methoxybenzoyl)amino)ac)carbohydrazonoyl)phenyl 3-methylbenzoate

Structural Information

Molecular Formula
C25H22BrN3O5
SMILES
CC1=CC(=CC=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CNC(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C25H22BrN3O5/c1-16-4-3-5-18(12-16)25(32)34-22-11-8-20(26)13-19(22)14-28-29-23(30)15-27-24(31)17-6-9-21(33-2)10-7-17/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)/b28-14+
InChIKey
JIROGAMPXDSJDZ-CCVNUDIWSA-N
Compound name
[4-bromo-2-[(E)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.0743 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.08158 214.0
[M+Na]+ 546.06352 219.5
[M-H]- 522.06702 225.9
[M+NH4]+ 541.10812 222.4
[M+K]+ 562.03746 208.6
[M+H-H2O]+ 506.07156 207.7
[M+HCOO]- 568.07250 235.6
[M+CH3COO]- 582.08815 246.5
[M+Na-2H]- 544.04897 215.1
[M]+ 523.07375 235.0
[M]- 523.07485 235.0
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.