CID 145722461

[(1r,2s)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid

Structural Information

Molecular Formula
C14H16O4
SMILES
C1C[C@@H]([C@H](C1)C(=O)C2=CC=CC=C2O)CC(=O)O
InChI
InChI=1S/C14H16O4/c15-12-7-2-1-5-11(12)14(18)10-6-3-4-9(10)8-13(16)17/h1-2,5,7,9-10,15H,3-4,6,8H2,(H,16,17)/t9-,10+/m1/s1
InChIKey
LULBZYDRYZGRST-ZJUUUORDSA-N
Compound name
2-[(1R,2S)-2-(2-hydroxybenzoyl)cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 155.9
[M+Na]+ 271.09408 161.0
[M-H]- 247.09758 159.7
[M+NH4]+ 266.13868 173.1
[M+K]+ 287.06802 158.0
[M+H-H2O]+ 231.10212 149.9
[M+HCOO]- 293.10306 174.3
[M+CH3COO]- 307.11871 188.2
[M+Na-2H]- 269.07953 154.9
[M]+ 248.10431 153.0
[M]- 248.10541 153.0
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.