CID 24722399

(1r,2r)-2-(3-fluorobenzoyl)cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C13H13FO3
SMILES
C1C[C@H]([C@@H](C1)C(=O)O)C(=O)C2=CC(=CC=C2)F
InChI
InChI=1S/C13H13FO3/c14-9-4-1-3-8(7-9)12(15)10-5-2-6-11(10)13(16)17/h1,3-4,7,10-11H,2,5-6H2,(H,16,17)/t10-,11-/m1/s1
InChIKey
YWYRHYHQPXIURO-GHMZBOCLSA-N
Compound name
(1R,2R)-2-(3-fluorobenzoyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.08487 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09215 150.7
[M+Na]+ 259.07409 156.9
[M-H]- 235.07759 154.6
[M+NH4]+ 254.11869 169.1
[M+K]+ 275.04803 153.9
[M+H-H2O]+ 219.08213 143.8
[M+HCOO]- 281.08307 169.7
[M+CH3COO]- 295.09872 188.2
[M+Na-2H]- 257.05954 150.0
[M]+ 236.08432 146.8
[M]- 236.08542 146.8
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.