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

2
Patents

190.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 134.5
[M+Na]+ 213.088598 141.5
[M-H]- 189.092104 141.1
[M+NH4]+ 208.133203 153.3
[M+K]+ 229.062538 144.3
[M+H-H2O]+ 173.096640 130.6
[M+HCOO]- 235.097581 154.3
[M+CH3COO]- 249.113231 186.6
[M+Na-2H]- 211.074046 141.2
[M]+ 190.09883142 132.3
[M]- 190.09992858 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

patents stripe