CID 45083461

175030-59-8

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC1CC(=O)C=C(O1)CO

InChI

InChI=1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h3,5,8H,2,4H2,1H3

InChIKey

FXGUGSUNHREWBM-UHFFFAOYSA-N

Compound name

6-(hydroxymethyl)-2-methyl-2,3-dihydropyran-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 142.06299 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]+	143.070266	125.8
[M+Na]+	165.052208	133.8
[M-H]-	141.055714	129.1
[M+NH4]+	160.096813	145.8
[M+K]+	181.026148	133.9
[M+H-H2O]+	125.060250	121.1
[M+HCOO]-	187.061191	146.7
[M+CH3COO]-	201.076841	170.8
[M+Na-2H]-	163.037656	132.5
[M]+	142.06244142	125.4
[M]-	142.06353858	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.