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
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 |