CID 5358572

Bromebric acid

Structural Information

Molecular Formula

C₁₁H₉BrO₄

SMILES

COC1=CC=C(C=C1)C(=O)/C(=C\C(=O)O)/Br

InChI

InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+

InChIKey

UPZFHUODAYGHDZ-RMKNXTFCSA-N

Compound name

(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 16
References: 491
Patents: 283.9684 Da
Monoisotopic Mass: 2.2
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]+	284.975676	152.2
[M+Na]+	306.957618	162.0
[M-H]-	282.961124	157.0
[M+NH4]+	302.002223	170.6
[M+K]+	322.931558	151.3
[M+H-H2O]+	266.965660	151.8
[M+HCOO]-	328.966601	170.5
[M+CH3COO]-	342.982251	193.2
[M+Na-2H]-	304.943066	155.5
[M]+	283.96785142	171.3
[M]-	283.96894858	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe