CID 176472627

7-methyloxepane-2,5-dione

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC1CC(=O)CCC(=O)O1

InChI

InChI=1S/C7H10O3/c1-5-4-6(8)2-3-7(9)10-5/h5H,2-4H2,1H3

InChIKey

UMPDZEMSLDEUHF-UHFFFAOYSA-N

Compound name

7-methyloxepane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 142.06299 Da
Monoisotopic Mass: -0.1
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	119.5
[M+Na]+	165.052208	124.9
[M-H]-	141.055714	124.8
[M+NH4]+	160.096813	138.5
[M+K]+	181.026148	129.9
[M+H-H2O]+	125.060250	115.5
[M+HCOO]-	187.061191	139.8
[M+CH3COO]-	201.076841	175.2
[M+Na-2H]-	163.037656	125.6
[M]+	142.06244142	115.6
[M]-	142.06353858	115.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.