CID 305284

175205-16-0

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₃

SMILES

CC1=C(C=CC(=C1)Br)NC(=O)C=CC(=O)O

InChI

InChI=1S/C11H10BrNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)

InChIKey

VPTIHMBAMCSGKL-UHFFFAOYSA-N

Compound name

4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 282.9844 Da
Monoisotopic Mass: 1.8
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]+	283.991676	153.0
[M+Na]+	305.973618	163.1
[M-H]-	281.977124	157.9
[M+NH4]+	301.018223	171.4
[M+K]+	321.947558	151.1
[M+H-H2O]+	265.981660	152.0
[M+HCOO]-	327.982601	172.9
[M+CH3COO]-	341.998251	195.6
[M+Na-2H]-	303.959066	156.9
[M]+	282.98385142	170.8
[M]-	282.98494858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe