CID 60078993

2-methyloxane-3-carboxylic acid

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC1C(CCCO1)C(=O)O

InChI

InChI=1S/C7H12O3/c1-5-6(7(8)9)3-2-4-10-5/h5-6H,2-4H2,1H3,(H,8,9)

InChIKey

XMLJYPBOFYNZTP-UHFFFAOYSA-N

Compound name

2-methyloxane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 144.07864 Da
Monoisotopic Mass: 0.5
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	129.1
[M+Na]+	167.06786	139.2
[M+NH4]+	162.11246	136.9
[M+K]+	183.04180	135.2
[M-H]-	143.07136	130.9
[M+Na-2H]-	165.05331	132.5
[M]+	144.07809	130.7
[M]-	144.07919	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe