CID 89692975

1447943-70-5

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

C1CCOC(C1)(CO)C(=O)O

InChI

InChI=1S/C7H12O4/c8-5-7(6(9)10)3-1-2-4-11-7/h8H,1-5H2,(H,9,10)

InChIKey

CJAZNMZJDMQBKU-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)oxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 160.07356 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]+	161.080836	132.6
[M+Na]+	183.062778	137.8
[M-H]-	159.066284	133.6
[M+NH4]+	178.107383	152.2
[M+K]+	199.036718	138.3
[M+H-H2O]+	143.070820	128.3
[M+HCOO]-	205.071761	149.6
[M+CH3COO]-	219.087411	168.9
[M+Na-2H]-	181.048226	139.0
[M]+	160.07301142	129.2
[M]-	160.07410858	129.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe