CID 66588956

Fenazaquin metabolite nn2

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CC(C)(C1=CC=C(C=C1)CO)C(=O)O

InChI

InChI=1S/C11H14O3/c1-11(2,10(13)14)9-5-3-8(7-12)4-6-9/h3-6,12H,7H2,1-2H3,(H,13,14)

InChIKey

GOEWQBZJCKRZSS-UHFFFAOYSA-N

Compound name

2-[4-(hydroxymethyl)phenyl]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 14
Patents: 194.0943 Da
Monoisotopic Mass: 1.4
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]+	195.101576	141.9
[M+Na]+	217.083518	148.9
[M-H]-	193.087024	143.1
[M+NH4]+	212.128123	160.2
[M+K]+	233.057458	146.7
[M+H-H2O]+	177.091560	137.1
[M+HCOO]-	239.092501	161.1
[M+CH3COO]-	253.108151	179.7
[M+Na-2H]-	215.068966	147.0
[M]+	194.09375142	141.7
[M]-	194.09484858	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe