CID 9630347

4-bromo-2-(2-(phenylacetyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C24H21BrN2O5
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CC3=CC=CC=C3)OC
InChI
InChI=1S/C24H21BrN2O5/c1-30-21-10-8-17(14-22(21)31-2)24(29)32-20-11-9-19(25)13-18(20)15-26-27-23(28)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H,27,28)/b26-15+
InChIKey
BRDNTUMVGBWHCI-CVKSISIWSA-N
Compound name
[4-bromo-2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.0634 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.07068 208.1
[M+Na]+ 519.05262 215.1
[M-H]- 495.05612 220.4
[M+NH4]+ 514.09722 218.2
[M+K]+ 535.02656 204.4
[M+H-H2O]+ 479.06066 202.6
[M+HCOO]- 541.06160 230.0
[M+CH3COO]- 555.07725 239.2
[M+Na-2H]- 517.03807 210.2
[M]+ 496.06285 230.9
[M]- 496.06395 230.9
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.