CID 5338490

7-hydroxycoumarin-4-acetic acid

Structural Information

Molecular Formula

C₁₁H₈O₅

SMILES

C1=CC2=C(C=C1O)OC(=O)C=C2CC(=O)O

InChI

InChI=1S/C11H8O5/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5,12H,3H2,(H,13,14)

InChIKey

BNHPMQBVNXMPDU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 374
Patents: 220.03717 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]+	221.04445	140.8
[M+Na]+	243.02639	150.7
[M-H]-	219.02989	144.4
[M+NH4]+	238.07099	157.9
[M+K]+	259.00033	149.1
[M+H-H2O]+	203.03443	135.2
[M+HCOO]-	265.03537	161.1
[M+CH3COO]-	279.05102	183.3
[M+Na-2H]-	241.01184	148.1
[M]+	220.03662	143.6
[M]-	220.03772	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe