CID 544452

4-(3-butenyloxy)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

C=CCCOC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C11H12O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2,4-7H,1,3,8H2,(H,12,13)

InChIKey

QXZIOUAINSTHGI-UHFFFAOYSA-N

Compound name

4-but-3-enoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 69
Patents: 192.07864 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]+	193.08592	140.3
[M+Na]+	215.06786	147.6
[M-H]-	191.07136	142.5
[M+NH4]+	210.11246	159.1
[M+K]+	231.04180	145.1
[M+H-H2O]+	175.07590	134.5
[M+HCOO]-	237.07684	162.8
[M+CH3COO]-	251.09249	181.0
[M+Na-2H]-	213.05331	145.0
[M]+	192.07809	141.7
[M]-	192.07919	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe