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	148.0
[M+Na]+	245.07842	154.9
[M-H]-	221.08192	152.1
[M+NH4]+	240.12302	165.7
[M+K]+	261.05236	154.7
[M+H-H2O]+	205.08646	142.7
[M+HCOO]-	267.08740	167.4
[M+CH3COO]-	281.10305	185.0
[M+Na-2H]-	243.06387	153.8
[M]+	222.08865	151.2
[M]-	222.08975	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe