CID 155821387

2445786-86-5

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

COCC12CC(C1)(CO2)C(=O)O

InChI

InChI=1S/C8H12O4/c1-11-5-8-2-7(3-8,4-12-8)6(9)10/h2-5H2,1H3,(H,9,10)

InChIKey

PNGUVNDNNIMJHW-UHFFFAOYSA-N

Compound name

1-(methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 172.07356 Da
Monoisotopic Mass: -0.6
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]+	173.080836	140.9
[M+Na]+	195.062778	147.0
[M-H]-	171.066284	141.6
[M+NH4]+	190.107383	163.3
[M+K]+	211.036718	149.6
[M+H-H2O]+	155.070820	135.9
[M+HCOO]-	217.071761	156.8
[M+CH3COO]-	231.087411	180.2
[M+Na-2H]-	193.048226	149.9
[M]+	172.07301142	156.0
[M]-	172.07410858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe