CID 12593388

Chembl387678

Structural Information

Molecular Formula

C₁₄H₈F₃NO

SMILES

C1=CC=C2C(=C1)C3=C(C=CC(=C3)C(F)(F)F)NC2=O

InChI

InChI=1S/C14H8F3NO/c15-14(16,17)8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(19)18-12/h1-7H,(H,18,19)

InChIKey

VMEWWDIKHSWIGD-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)-5H-phenanthridin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 263.0558 Da
Monoisotopic Mass: 3.3
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]+	264.06308	153.6
[M+Na]+	286.04502	166.0
[M-H]-	262.04852	153.5
[M+NH4]+	281.08962	170.8
[M+K]+	302.01896	159.0
[M+H-H2O]+	246.05306	144.1
[M+HCOO]-	308.05400	170.2
[M+CH3COO]-	322.06965	165.5
[M+Na-2H]-	284.03047	162.6
[M]+	263.05525	150.9
[M]-	263.05635	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe