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

literature stripe

Patent stripe

patents stripe