CID 6504214

889939-53-1

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1CC2=C(C=CC(=C2)CCC(=O)O)OC1

InChI

InChI=1S/C12H14O3/c13-12(14)6-4-9-3-5-11-10(8-9)2-1-7-15-11/h3,5,8H,1-2,4,6-7H2,(H,13,14)

InChIKey

FAIYPDNLZRNKNX-UHFFFAOYSA-N

Compound name

3-(3,4-dihydro-2H-chromen-6-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 206.0943 Da
Monoisotopic Mass: 2.0
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]+	207.10158	143.5
[M+Na]+	229.08352	149.5
[M-H]-	205.08702	146.7
[M+NH4]+	224.12812	161.3
[M+K]+	245.05746	148.0
[M+H-H2O]+	189.09156	137.5
[M+HCOO]-	251.09250	161.5
[M+CH3COO]-	265.10815	183.2
[M+Na-2H]-	227.06897	150.0
[M]+	206.09375	142.5
[M]-	206.09485	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe