CID 3051627
10,11-dihydro-alpha-methyl-11-oxodibenz(b,f)oxepin-2-acetic acid
Structural Information
- Molecular Formula
- C17H14O4
- SMILES
- CC(C1=CC2=C(C=C1)OC3=CC=CC=C3CC2=O)C(=O)O
- InChI
- InChI=1S/C17H14O4/c1-10(17(19)20)11-6-7-16-13(8-11)14(18)9-12-4-2-3-5-15(12)21-16/h2-8,10H,9H2,1H3,(H,19,20)
- InChIKey
- HHMVMSNPBYGGOD-UHFFFAOYSA-N
- Compound name
- 2-(5-oxo-6H-benzo[b][1]benzoxepin-3-yl)propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 283.09648 | 157.9 |
[M+Na]+ | 305.07842 | 164.6 |
[M-H]- | 281.08192 | 164.2 |
[M+NH4]+ | 300.12302 | 173.1 |
[M+K]+ | 321.05236 | 166.7 |
[M+H-H2O]+ | 265.08646 | 153.6 |
[M+HCOO]- | 327.08740 | 174.6 |
[M+CH3COO]- | 341.10305 | 201.1 |
[M+Na-2H]- | 303.06387 | 163.2 |
[M]+ | 282.08865 | 156.9 |
[M]- | 282.08975 | 156.9 |