CID 85558

1,1-cyclopentanediacetic acid

Structural Information

Molecular Formula
C9H14O4
SMILES
C1CCC(C1)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)
InChIKey
FWPVKDFOUXHOKQ-UHFFFAOYSA-N
Compound name
2-[1-(carboxymethyl)cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

772
Patents

186.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 141.9
[M+Na]+ 209.078418 147.0
[M-H]- 185.081924 142.1
[M+NH4]+ 204.123023 163.3
[M+K]+ 225.052358 145.8
[M+H-H2O]+ 169.086460 137.9
[M+HCOO]- 231.087401 160.3
[M+CH3COO]- 245.103051 174.6
[M+Na-2H]- 207.063866 143.7
[M]+ 186.08865142 139.2
[M]- 186.08974858 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe