CID 2728595

135111-48-7

Structural Information

Molecular Formula

C₁₃H₁₄O₅

SMILES

CC1(CC(=O)C2=C(O1)C=C(C=C2)OCC(=O)O)C

InChI

InChI=1S/C13H14O5/c1-13(2)6-10(14)9-4-3-8(5-11(9)18-13)17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)

InChIKey

JOJCMTSSOUZRSI-UHFFFAOYSA-N

Compound name

2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 250.08412 Da
Monoisotopic Mass: 1.6
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]+	251.091396	151.2
[M+Na]+	273.073338	159.7
[M-H]-	249.076844	155.4
[M+NH4]+	268.117943	169.7
[M+K]+	289.047278	159.1
[M+H-H2O]+	233.081380	145.9
[M+HCOO]-	295.082321	169.4
[M+CH3COO]-	309.097971	191.8
[M+Na-2H]-	271.058786	157.4
[M]+	250.08357142	154.1
[M]-	250.08466858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe