CID 749853

1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C14H16O4
SMILES
C1CCC(C1)(C2=CC3=C(C=C2)OCCO3)C(=O)O
InChI
InChI=1S/C14H16O4/c15-13(16)14(5-1-2-6-14)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,1-2,5-8H2,(H,15,16)
InChIKey
LERQNMXBXXERSK-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

248.10486 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 154.1
[M+Na]+ 271.09408 159.5
[M-H]- 247.09758 161.0
[M+NH4]+ 266.13868 172.1
[M+K]+ 287.06802 159.1
[M+H-H2O]+ 231.10212 148.5
[M+HCOO]- 293.10306 170.0
[M+CH3COO]- 307.11871 165.8
[M+Na-2H]- 269.07953 159.1
[M]+ 248.10431 151.6
[M]- 248.10541 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.