CID 2773575

85064-61-5

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

C1COCCC1CC(=O)O

InChI

InChI=1S/C7H12O3/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)

InChIKey

PBXYNWPYMVWJAH-UHFFFAOYSA-N

Compound name

2-(oxan-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1029
Patents: 144.07864 Da
Monoisotopic Mass: 0.3
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]+	145.08592	129.7
[M+Na]+	167.06786	139.4
[M+NH4]+	162.11246	137.5
[M+K]+	183.04180	135.3
[M-H]-	143.07136	131.4
[M+Na-2H]-	165.05331	133.3
[M]+	144.07809	131.2
[M]-	144.07919	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe