CID 24722397

733741-00-9

Structural Information

Molecular Formula
C13H13ClO3
SMILES
C1C[C@H]([C@@H](C1)C(=O)O)C(=O)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C13H13ClO3/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
HIAYQFAKTWUOBD-GHMZBOCLSA-N
Compound name
(1R,2R)-2-(3-chlorobenzoyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.05533 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06261 154.9
[M+Na]+ 275.04455 161.9
[M-H]- 251.04805 160.1
[M+NH4]+ 270.08915 173.6
[M+K]+ 291.01849 157.4
[M+H-H2O]+ 235.05259 149.7
[M+HCOO]- 297.05353 170.4
[M+CH3COO]- 311.06918 189.3
[M+Na-2H]- 273.03000 154.3
[M]+ 252.05478 154.2
[M]- 252.05588 154.2
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.