CID 231700

Cyclopentylmalonic acid

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

C1CCC(C1)C(C(=O)O)C(=O)O

InChI

InChI=1S/C8H12O4/c9-7(10)6(8(11)12)5-3-1-2-4-5/h5-6H,1-4H2,(H,9,10)(H,11,12)

InChIKey

DRHLPIHNSBNMFF-UHFFFAOYSA-N

Compound name

2-cyclopentylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 172.07356 Da
Monoisotopic Mass: 1.7
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]+	173.08084	137.9
[M+Na]+	195.06278	144.1
[M+NH4]+	190.10738	143.8
[M+K]+	211.03672	143.9
[M-H]-	171.06628	135.7
[M+Na-2H]-	193.04823	138.7
[M]+	172.07301	137.5
[M]-	172.07411	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe