CID 10130

Pinonic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CC(=O)C1CC(C1(C)C)CC(=O)O

InChI

InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)

InChIKey

SIZDUQQDBXJXLQ-UHFFFAOYSA-N

Compound name

2-(3-acetyl-2,2-dimethylcyclobutyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 23
References: 273
Patents: 184.10994 Da
Monoisotopic Mass: 1.0
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]+	185.117216	142.1
[M+Na]+	207.099158	147.9
[M-H]-	183.102664	144.6
[M+NH4]+	202.143763	156.9
[M+K]+	223.073098	150.1
[M+H-H2O]+	167.107200	133.7
[M+HCOO]-	229.108141	160.3
[M+CH3COO]-	243.123791	185.7
[M+Na-2H]-	205.084606	143.5
[M]+	184.10939142	151.2
[M]-	184.11048858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe