CID 41531

Oxepinac

Structural Information

Molecular Formula
C16H12O4
SMILES
C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)O
InChI
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
InChIKey
PYIHCGFQQSKYBO-UHFFFAOYSA-N
Compound name
2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

3118
Patents

268.07355 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 154.0
[M+Na]+ 291.06277 161.3
[M-H]- 267.06627 160.4
[M+NH4]+ 286.10737 169.8
[M+K]+ 307.03671 163.1
[M+H-H2O]+ 251.07081 149.7
[M+HCOO]- 313.07175 171.9
[M+CH3COO]- 327.08740 166.0
[M+Na-2H]- 289.04822 160.8
[M]+ 268.07300 153.2
[M]- 268.07410 153.2
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.