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: 31
Patents: 252.07864 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.085916	154.9
[M+Na]+	275.067858	164.9
[M-H]-	251.071364	162.2
[M+NH4]+	270.112463	176.3
[M+K]+	291.041798	159.8
[M+H-H2O]+	235.075900	148.9
[M+HCOO]-	297.076841	177.4
[M+CH3COO]-	311.092491	190.9
[M+Na-2H]-	273.053306	160.1
[M]+	252.07809142	155.5
[M]-	252.07918858	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe