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]+ 249.112136 154.1
[M+Na]+ 271.094078 159.5
[M-H]- 247.097584 161.0
[M+NH4]+ 266.138683 172.1
[M+K]+ 287.068018 159.1
[M+H-H2O]+ 231.102120 148.5
[M+HCOO]- 293.103061 170.0
[M+CH3COO]- 307.118711 165.8
[M+Na-2H]- 269.079526 159.1
[M]+ 248.10431142 151.6
[M]- 248.10540858 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.