CID 9647775

477729-21-8

Structural Information

Molecular Formula

C₂₂H₁₇BrN₂O₅

SMILES

COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=CC=C3)Br

InChI

InChI=1S/C22H17BrN2O5/c1-29-20-11-14(13-24-25-21(27)15-6-8-18(26)9-7-15)5-10-19(20)30-22(28)16-3-2-4-17(23)12-16/h2-13,26H,1H3,(H,25,27)/b24-13+

InChIKey

KUNQKCXPVYXVCJ-ZMOGYAJESA-N

Compound name

[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 468.03207 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	469.039346	199.3
[M+Na]+	491.021288	206.7
[M-H]-	467.024794	210.7
[M+NH4]+	486.065893	209.8
[M+K]+	506.995228	195.6
[M+H-H2O]+	451.029330	194.4
[M+HCOO]-	513.030271	220.5
[M+CH3COO]-	527.045921	231.8
[M+Na-2H]-	489.006736	202.0
[M]+	468.03152142	219.9
[M]-	468.03261858	219.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.