CID 550907

5270-59-7

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

C1COC(CC1=O)C(=O)O

InChI

InChI=1S/C6H8O4/c7-4-1-2-10-5(3-4)6(8)9/h5H,1-3H2,(H,8,9)

InChIKey

BYCCHEBOFRPHMM-UHFFFAOYSA-N

Compound name

4-oxooxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 144.04225 Da
Monoisotopic Mass: -0.8
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]+	145.04953	125.3
[M+Na]+	167.03147	131.6
[M-H]-	143.03497	128.0
[M+NH4]+	162.07607	144.4
[M+K]+	183.00541	132.4
[M+H-H2O]+	127.03951	120.4
[M+HCOO]-	189.04045	144.4
[M+CH3COO]-	203.05610	169.2
[M+Na-2H]-	165.01692	130.9
[M]+	144.04170	122.7
[M]-	144.04280	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe