CID 315575

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

Structural Information

Molecular Formula
C10H10O2
SMILES
C1CC(=O)C2=CC=CC=C2OC1
InChI
InChI=1S/C10H10O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
InChIKey
KNTMEDNZPJADJU-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

229
Patents

162.06808 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.07536 126.3
[M+Na]+ 185.05730 132.3
[M-H]- 161.06080 132.5
[M+NH4]+ 180.10190 145.5
[M+K]+ 201.03124 135.3
[M+H-H2O]+ 145.06534 122.3
[M+HCOO]- 207.06628 146.8
[M+CH3COO]- 221.08193 139.9
[M+Na-2H]- 183.04275 135.3
[M]+ 162.06753 122.7
[M]- 162.06863 122.7
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