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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 130.4
[M+Na]+ 199.07294 136.9
[M-H]- 175.07644 136.8
[M+NH4]+ 194.11754 149.5
[M+K]+ 215.04688 139.9
[M+H-H2O]+ 159.08098 126.5
[M+HCOO]- 221.08192 150.6
[M+CH3COO]- 235.09757 182.7
[M+Na-2H]- 197.05839 138.2
[M]+ 176.08317 127.5
[M]- 176.08427 127.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.