CID 54594278

933700-17-5

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

C1COCC1COCC(=O)O

InChI

InChI=1S/C7H12O4/c8-7(9)5-11-4-6-1-2-10-3-6/h6H,1-5H2,(H,8,9)

InChIKey

GIZAGQSWSQRRPR-UHFFFAOYSA-N

Compound name

2-(oxolan-3-ylmethoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 160.07356 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]+	161.080836	132.8
[M+Na]+	183.062778	138.3
[M-H]-	159.066284	135.0
[M+NH4]+	178.107383	152.9
[M+K]+	199.036718	139.3
[M+H-H2O]+	143.070820	127.8
[M+HCOO]-	205.071761	153.4
[M+CH3COO]-	219.087411	171.5
[M+Na-2H]-	181.048226	137.2
[M]+	160.07301142	132.9
[M]-	160.07410858	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe