CID 155858328

2580114-04-9

Structural Information

Molecular Formula
C14H16O4
SMILES
C1C[C@@H](C[C@@H]1C(=O)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H16O4/c15-13(16)11-6-7-12(8-11)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)/t11-,12+/m1/s1
InChIKey
XTXHBOKALQEODT-NEPJUHHUSA-N
Compound name
cis-(1R,3S)-3-phenylmethoxycarbonylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.112136 156.4
[M+Na]+ 271.094078 161.1
[M-H]- 247.097584 161.2
[M+NH4]+ 266.138683 174.0
[M+K]+ 287.068018 158.9
[M+H-H2O]+ 231.102120 149.8
[M+HCOO]- 293.103061 176.4
[M+CH3COO]- 307.118711 188.8
[M+Na-2H]- 269.079526 156.5
[M]+ 248.10431142 154.9
[M]- 248.10540858 154.9
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.