CID 23422987

1077-07-2

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C=CCC1=CC(=CC=C1)C(=O)O

InChI

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

InChIKey

NJACFYHMOFEZDU-UHFFFAOYSA-N

Compound name

3-prop-2-enylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 162.06808 Da
Monoisotopic Mass: 3.1
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	132.4
[M+Na]+	185.05730	140.2
[M-H]-	161.06080	134.9
[M+NH4]+	180.10190	152.6
[M+K]+	201.03124	137.5
[M+H-H2O]+	145.06534	127.2
[M+HCOO]-	207.06628	155.0
[M+CH3COO]-	221.08193	175.9
[M+Na-2H]-	183.04275	137.8
[M]+	162.06753	132.1
[M]-	162.06863	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe