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

3129
Patents

268.07355 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.080826 154.0
[M+Na]+ 291.062768 161.3
[M-H]- 267.066274 160.4
[M+NH4]+ 286.107373 169.8
[M+K]+ 307.036708 163.1
[M+H-H2O]+ 251.070810 149.7
[M+HCOO]- 313.071751 171.9
[M+CH3COO]- 327.087401 166.0
[M+Na-2H]- 289.048216 160.8
[M]+ 268.07300142 153.2
[M]- 268.07409858 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

literature stripe

Patent stripe

patents stripe