CID 543693

2549-59-9

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC1CCCCC(=O)O1

InChI

InChI=1S/C7H12O2/c1-6-4-2-3-5-7(8)9-6/h6H,2-5H2,1H3

InChIKey

WZRNGGFHDMOCEA-UHFFFAOYSA-N

Compound name

7-methyloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1505
Patents: 128.08372 Da
Monoisotopic Mass: 1.3
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]+	129.090996	118.6
[M+Na]+	151.072938	122.8
[M-H]-	127.076444	123.5
[M+NH4]+	146.117543	137.9
[M+K]+	167.046878	127.7
[M+H-H2O]+	111.080980	114.4
[M+HCOO]-	173.081921	138.4
[M+CH3COO]-	187.097571	173.0
[M+Na-2H]-	149.058386	125.2
[M]+	128.08317142	113.6
[M]-	128.08426858	113.6

Literature stripe

literature stripe

Patent stripe

patents stripe