CID 23581

4-allyloxy-3,5-dimethylbenzoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC1=CC(=CC(=C1OCC=C)C)C(=O)O

InChI

InChI=1S/C12H14O3/c1-4-5-15-11-8(2)6-10(12(13)14)7-9(11)3/h4,6-7H,1,5H2,2-3H3,(H,13,14)

InChIKey

BJPBXFYIWSDQPA-UHFFFAOYSA-N

Compound name

3,5-dimethyl-4-prop-2-enoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 139
Patents: 206.0943 Da
Monoisotopic Mass: 2.8
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]+	207.101576	143.0
[M+Na]+	229.083518	151.8
[M-H]-	205.087024	145.9
[M+NH4]+	224.128123	162.0
[M+K]+	245.057458	149.2
[M+H-H2O]+	189.091560	137.7
[M+HCOO]-	251.092501	165.2
[M+CH3COO]-	265.108151	186.5
[M+Na-2H]-	227.068966	146.0
[M]+	206.09375142	145.7
[M]-	206.09484858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe