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
1
Annotation Hits

6
References

2920
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 157.3
[M+Na]+ 291.06277 169.3
[M+NH4]+ 286.10737 164.6
[M+K]+ 307.03671 164.5
[M-H]- 267.06627 160.4
[M+Na-2H]- 289.04822 161.9
[M]+ 268.07300 159.9
[M]- 268.07410 159.9
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

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