CID 4227667

8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC1=CC2=C(C=C1)C(=O)CCCO2

InChI

InChI=1S/C11H12O2/c1-8-4-5-9-10(12)3-2-6-13-11(9)7-8/h4-5,7H,2-3,6H2,1H3

InChIKey

QDASTOAATNRTDG-UHFFFAOYSA-N

Compound name

8-methyl-3,4-dihydro-2H-1-benzoxepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 176.08372 Da
Monoisotopic Mass: 2.1
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]+	177.090996	130.4
[M+Na]+	199.072938	136.9
[M-H]-	175.076444	136.8
[M+NH4]+	194.117543	149.5
[M+K]+	215.046878	139.9
[M+H-H2O]+	159.080980	126.5
[M+HCOO]-	221.081921	150.6
[M+CH3COO]-	235.097571	182.7
[M+Na-2H]-	197.058386	138.2
[M]+	176.08317142	127.5
[M]-	176.08426858	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe