CID 14429402

94356-34-0

Structural Information

Molecular Formula

C₁₂H₁₀O₅

SMILES

CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O

InChI

InChI=1S/C12H10O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h2-3,5,13H,4H2,1H3,(H,15,16)

InChIKey

AWGUDSPRBOCEJK-UHFFFAOYSA-N

Compound name

2-(7-hydroxy-2-methyl-4-oxochromen-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 234.05283 Da
Monoisotopic Mass: 1.0
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]+	235.06011	145.3
[M+Na]+	257.04205	155.7
[M-H]-	233.04555	149.1
[M+NH4]+	252.08665	162.1
[M+K]+	273.01599	153.9
[M+H-H2O]+	217.05009	139.7
[M+HCOO]-	279.05103	165.2
[M+CH3COO]-	293.06668	187.6
[M+Na-2H]-	255.02750	151.3
[M]+	234.05228	148.9
[M]-	234.05338	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe