CID 2752991

2-allylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C=CCC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H10O2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h2-4,6-7H,1,5H2,(H,11,12)

InChIKey

PMXHYECRRNWMIM-UHFFFAOYSA-N

Compound name

2-prop-2-enylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3617
Patents: 162.06808 Da
Monoisotopic Mass: 3.2
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]+	163.07536	133.9
[M+Na]+	185.05730	146.4
[M+NH4]+	180.10190	141.9
[M+K]+	201.03124	140.2
[M-H]-	161.06080	135.2
[M+Na-2H]-	183.04275	140.2
[M]+	162.06753	135.9
[M]-	162.06863	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe