CID 200238

2-methylhexano-6-lactone

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC1CCCCOC1=O

InChI

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

InChIKey

IYBOGQYZTIIPNI-UHFFFAOYSA-N

Compound name

3-methyloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5614
Patents: 128.08372 Da
Monoisotopic Mass: 1.5
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]+	129.09100	118.6
[M+Na]+	151.07294	122.8
[M-H]-	127.07644	123.5
[M+NH4]+	146.11754	137.9
[M+K]+	167.04688	127.7
[M+H-H2O]+	111.08098	114.4
[M+HCOO]-	173.08192	138.4
[M+CH3COO]-	187.09757	173.0
[M+Na-2H]-	149.05839	125.2
[M]+	128.08317	113.6
[M]-	128.08427	113.6

Literature stripe

literature stripe

Patent stripe

patents stripe