CID 6483884

3-(allyloxy)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C=CCOC1=CC=CC(=C1)C(=O)O

InChI

InChI=1S/C10H10O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h2-5,7H,1,6H2,(H,11,12)

InChIKey

ZMEBKXNYMWXFEX-UHFFFAOYSA-N

Compound name

3-prop-2-enoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 178.06299 Da
Monoisotopic Mass: 2.7
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]+	179.07027	135.6
[M+Na]+	201.05221	143.3
[M-H]-	177.05571	138.0
[M+NH4]+	196.09681	155.0
[M+K]+	217.02615	141.1
[M+H-H2O]+	161.06025	130.1
[M+HCOO]-	223.06119	158.4
[M+CH3COO]-	237.07684	178.0
[M+Na-2H]-	199.03766	140.9
[M]+	178.06244	136.7
[M]-	178.06354	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe