CID 9639826

4-br-2-(2-(((3-methylbenzoyl)amino)ac)carbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C25H22BrN3O5
SMILES
CC1=CC(=CC=C1)C(=O)NCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C25H22BrN3O5/c1-16-4-3-5-18(12-16)24(31)27-15-23(30)29-28-14-19-13-20(26)8-11-22(19)34-25(32)17-6-9-21(33-2)10-7-17/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)/b28-14+
InChIKey
DSCWBQDFIRNXLC-CCVNUDIWSA-N
Compound name
[4-bromo-2-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
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]+ 524.081576 214.0
[M+Na]+ 546.063518 219.5
[M-H]- 522.067024 225.9
[M+NH4]+ 541.108123 222.4
[M+K]+ 562.037458 208.6
[M+H-H2O]+ 506.071560 207.7
[M+HCOO]- 568.072501 235.6
[M+CH3COO]- 582.088151 246.5
[M+Na-2H]- 544.048966 215.1
[M]+ 523.07375142 235.0
[M]- 523.07484858 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.