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

152
Patents

172.07356 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 138.0
[M+Na]+ 195.06278 142.3
[M-H]- 171.06628 138.2
[M+NH4]+ 190.10738 157.8
[M+K]+ 211.03672 141.7
[M+H-H2O]+ 155.07082 133.1
[M+HCOO]- 217.07176 155.8
[M+CH3COO]- 231.08741 173.0
[M+Na-2H]- 193.04823 137.7
[M]+ 172.07301 133.9
[M]- 172.07411 133.9
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