CID 14028997

3-methyl-3-oxetanecarboxylic acid

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

CC1(COC1)C(=O)O

InChI

InChI=1S/C5H8O3/c1-5(4(6)7)2-8-3-5/h2-3H2,1H3,(H,6,7)

InChIKey

PMPZEEUNGQSAIQ-UHFFFAOYSA-N

Compound name

3-methyloxetane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 930
Patents: 116.04734 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]+	117.054616	118.3
[M+Na]+	139.036558	124.5
[M-H]-	115.040064	121.6
[M+NH4]+	134.081163	134.2
[M+K]+	155.010498	128.9
[M+H-H2O]+	99.044600	110.1
[M+HCOO]-	161.045541	138.2
[M+CH3COO]-	175.061191	168.7
[M+Na-2H]-	137.022006	126.2
[M]+	116.04679142	127.0
[M]-	116.04788858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe