CID 12939291

4180-13-6

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC1(CCCCO1)C(=O)O

InChI

InChI=1S/C7H12O3/c1-7(6(8)9)4-2-3-5-10-7/h2-5H2,1H3,(H,8,9)

InChIKey

KUHXTIPLGHIAGK-UHFFFAOYSA-N

Compound name

2-methyloxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 144.07864 Da
Monoisotopic Mass: 0.7
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	129.8
[M+Na]+	167.06786	139.7
[M+NH4]+	162.11246	139.1
[M+K]+	183.04180	133.9
[M-H]-	143.07136	131.6
[M+Na-2H]-	165.05331	135.1
[M]+	144.07809	131.7
[M]-	144.07919	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe