CID 22172811

2825005-19-2

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

C1CC(C(C1CC(=O)O)O)O

InChI

InChI=1S/C7H12O4/c8-5-2-1-4(7(5)11)3-6(9)10/h4-5,7-8,11H,1-3H2,(H,9,10)

InChIKey

LHOOASPXYCEHQP-UHFFFAOYSA-N

Compound name

2-(2,3-dihydroxycyclopentyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 160.07356 Da
Monoisotopic Mass: -0.8
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]+	161.080836	133.2
[M+Na]+	183.062778	139.6
[M-H]-	159.066284	132.7
[M+NH4]+	178.107383	153.7
[M+K]+	199.036718	138.0
[M+H-H2O]+	143.070820	129.0
[M+HCOO]-	205.071761	151.6
[M+CH3COO]-	219.087411	168.9
[M+Na-2H]-	181.048226	134.2
[M]+	160.07301142	129.6
[M]-	160.07410858	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe