CID 267137

Valencic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)

InChIKey

KLZJDQVTNOMAKU-UHFFFAOYSA-N

Compound name

4-(3-methylbut-2-enoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 61
Patents: 206.0943 Da
Monoisotopic Mass: 3.5
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]+	207.10158	145.2
[M+Na]+	229.08352	151.9
[M-H]-	205.08702	147.5
[M+NH4]+	224.12812	163.5
[M+K]+	245.05746	149.8
[M+H-H2O]+	189.09156	139.5
[M+HCOO]-	251.09250	166.4
[M+CH3COO]-	265.10815	184.3
[M+Na-2H]-	227.06897	148.2
[M]+	206.09375	146.3
[M]-	206.09485	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe