CID 219302

5337-03-1

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

C1COCCC1C(=O)O

InChI

InChI=1S/C6H10O3/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H,7,8)

InChIKey

AVPKHOTUOHDTLW-UHFFFAOYSA-N

Compound name

oxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5023
Patents: 130.06299 Da
Monoisotopic Mass: 0.1
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]+	131.070266	124.7
[M+Na]+	153.052208	129.8
[M-H]-	129.055714	127.0
[M+NH4]+	148.096813	144.2
[M+K]+	169.026148	130.7
[M+H-H2O]+	113.060250	119.6
[M+HCOO]-	175.061191	143.3
[M+CH3COO]-	189.076841	166.7
[M+Na-2H]-	151.037656	130.8
[M]+	130.06244142	120.9
[M]-	130.06353858	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe