CID 14060062

113949-00-1

Structural Information

Molecular Formula
C8H12O3
SMILES
C[C@@H]1[C@H](CCC1=O)CC(=O)O
InChI
InChI=1S/C8H12O3/c1-5-6(4-8(10)11)2-3-7(5)9/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6-/m1/s1
InChIKey
VNXRDGISGJJAAW-PHDIDXHHSA-N
Compound name
2-[(1R,2R)-2-methyl-3-oxocyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 132.0
[M+Na]+ 179.06786 139.4
[M-H]- 155.07136 134.3
[M+NH4]+ 174.11246 154.2
[M+K]+ 195.04180 138.2
[M+H-H2O]+ 139.07590 127.7
[M+HCOO]- 201.07684 153.2
[M+CH3COO]- 215.09249 173.9
[M+Na-2H]- 177.05331 133.6
[M]+ 156.07809 130.5
[M]- 156.07919 130.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.