CID 3045090

58282-64-7

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

CC(C1=CC2=C(C=C1)OCCC2=O)C(=O)O

InChI

InChI=1S/C12H12O4/c1-7(12(14)15)8-2-3-11-9(6-8)10(13)4-5-16-11/h2-3,6-7H,4-5H2,1H3,(H,14,15)

InChIKey

TZSHEUDIKQHNKP-UHFFFAOYSA-N

Compound name

2-(4-oxo-2,3-dihydrochromen-6-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 220.07356 Da
Monoisotopic Mass: 1.4
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]+	221.08084	144.7
[M+Na]+	243.06278	151.5
[M-H]-	219.06628	148.4
[M+NH4]+	238.10738	162.0
[M+K]+	259.03672	150.7
[M+H-H2O]+	203.07082	139.0
[M+HCOO]-	265.07176	162.1
[M+CH3COO]-	279.08741	186.7
[M+Na-2H]-	241.04823	149.4
[M]+	220.07301	144.3
[M]-	220.07411	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe