CID 443852

1138-41-6

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

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

InChIKey

LBSJJNAMGVDGCU-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 55
Patents: 206.0943 Da
Monoisotopic Mass: 3.0
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	145.0
[M+Na]+	229.083518	152.2
[M-H]-	205.087024	146.3
[M+NH4]+	224.128123	162.9
[M+K]+	245.057458	149.2
[M+H-H2O]+	189.091560	139.8
[M+HCOO]-	251.092501	164.7
[M+CH3COO]-	265.108151	183.0
[M+Na-2H]-	227.068966	146.8
[M]+	206.09375142	144.7
[M]-	206.09484858	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe