CID 735789

6948-33-0

Structural Information

Molecular Formula

C₁₀H₉BrO₄

SMILES

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

InChI

InChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+

InChIKey

NGBVBJQUJJKRGF-NSCUHMNNSA-N

Compound name

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 3
Patents: 271.9684 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]+	272.97568	149.4
[M+Na]+	294.95762	151.7
[M+NH4]+	290.00222	152.2
[M+K]+	310.93156	153.1
[M-H]-	270.96112	147.8
[M+Na-2H]-	292.94307	150.5
[M]+	271.96785	147.8
[M]-	271.96895	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe