CID 6023270

Alpha-(bromomethyl)cinnamic acid

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

C1=CC=C(C=C1)/C=C(\CBr)/C(=O)O

InChI

InChI=1S/C10H9BrO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)/b9-6+

InChIKey

PBFLFNQSKSBNRO-RMKNXTFCSA-N

Compound name

(Z)-2-(bromomethyl)-3-phenylprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 239.97859 Da
Monoisotopic Mass: 2.4
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]+	240.98587	145.0
[M+Na]+	262.96781	154.7
[M-H]-	238.97131	149.7
[M+NH4]+	258.01241	165.2
[M+K]+	278.94175	143.3
[M+H-H2O]+	222.97585	145.2
[M+HCOO]-	284.97679	164.1
[M+CH3COO]-	298.99244	185.4
[M+Na-2H]-	260.95326	150.6
[M]+	239.97804	162.1
[M]-	239.97914	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe