CID 10081972

Dtxsid601019577

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCCCC1C(CCC1O)CC(=O)O

InChI

InChI=1S/C12H22O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-11,13H,2-8H2,1H3,(H,14,15)

InChIKey

AXMWVEOITAQHFI-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-2-pentylcyclopentyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 287
Patents: 214.15689 Da
Monoisotopic Mass: 2.6
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]+	215.164166	152.8
[M+Na]+	237.146108	157.6
[M-H]-	213.149614	152.9
[M+NH4]+	232.190713	172.0
[M+K]+	253.120048	155.1
[M+H-H2O]+	197.154150	147.7
[M+HCOO]-	259.155091	170.9
[M+CH3COO]-	273.170741	184.4
[M+Na-2H]-	235.131556	151.6
[M]+	214.15634142	151.5
[M]-	214.15743858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe