CID 5321853

41917-45-7

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

C1OC2=C(O1)C=C(C=C2)CCCCC(=O)O

InChI

InChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14)

InChIKey

VSLFLWQBWGEPBW-UHFFFAOYSA-N

Compound name

5-(1,3-benzodioxol-5-yl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 222.0892 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.09648	147.7
[M+Na]+	245.07842	158.5
[M+NH4]+	240.12302	155.1
[M+K]+	261.05236	155.6
[M-H]-	221.08192	150.7
[M+Na-2H]-	243.06387	150.3
[M]+	222.08865	149.9
[M]-	222.08975	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe