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

compound 2d structure
1
Annotation Hits

1
References

11
Patents

282.0892 Da
Monoisotopic Mass

2.9
XlogP (predicted)

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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.