CID 3035279

Omephine

Structural Information

Molecular Formula
C16H12O3
SMILES
C1=CC=C(C=C1)C2(C(=O)C3=CC=CC=C3C2=O)CO
InChI
InChI=1S/C16H12O3/c17-10-16(11-6-2-1-3-7-11)14(18)12-8-4-5-9-13(12)15(16)19/h1-9,17H,10H2
InChIKey
DHGLVPJIAJCZNX-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

23
Patents

252.07864 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08592 154.9
[M+Na]+ 275.06786 164.9
[M-H]- 251.07136 162.2
[M+NH4]+ 270.11246 176.3
[M+K]+ 291.04180 159.8
[M+H-H2O]+ 235.07590 148.9
[M+HCOO]- 297.07684 177.4
[M+CH3COO]- 311.09249 190.9
[M+Na-2H]- 273.05331 160.1
[M]+ 252.07809 155.5
[M]- 252.07919 155.5
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