CID 54690337

5192-62-1

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

CC1=CC(=C(C(=O)O1)C)O

InChI

InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3

InChIKey

VVBIGJOVPZMWGU-UHFFFAOYSA-N

Compound name

4-hydroxy-3,6-dimethylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 21
Patents: 140.04735 Da
Monoisotopic Mass: 0.9
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]+	141.054626	121.8
[M+Na]+	163.036568	132.8
[M-H]-	139.040074	126.2
[M+NH4]+	158.081173	142.4
[M+K]+	179.010508	132.5
[M+H-H2O]+	123.044610	117.3
[M+HCOO]-	185.045551	145.6
[M+CH3COO]-	199.061201	171.3
[M+Na-2H]-	161.022016	129.7
[M]+	140.04680142	124.6
[M]-	140.04789858	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe