CID 4145439

7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Structural Information

Molecular Formula
C12H14O2
SMILES
CC1=CC(=C2C(=C1)C(=O)CCCO2)C
InChI
InChI=1S/C12H14O2/c1-8-6-9(2)12-10(7-8)11(13)4-3-5-14-12/h6-7H,3-5H2,1-2H3
InChIKey
CPCFHNHUNWAKIZ-UHFFFAOYSA-N
Compound name
7,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 134.5
[M+Na]+ 213.08860 141.5
[M-H]- 189.09210 141.1
[M+NH4]+ 208.13320 153.3
[M+K]+ 229.06254 144.3
[M+H-H2O]+ 173.09664 130.6
[M+HCOO]- 235.09758 154.3
[M+CH3COO]- 249.11323 186.6
[M+Na-2H]- 211.07405 141.2
[M]+ 190.09883 132.3
[M]- 190.09993 132.3
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.