CID 3807483

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

Structural Information

Molecular Formula
C11H12O2
SMILES
CC1=CC2=C(C=C1)OCCCC2=O
InChI
InChI=1S/C11H12O2/c1-8-4-5-11-9(7-8)10(12)3-2-6-13-11/h4-5,7H,2-3,6H2,1H3
InChIKey
NSBXPHOGLWGQLS-UHFFFAOYSA-N
Compound name
7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

176.08372 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.