CID 3035349

Ethyl 5-phenanthridinecarboxylate

Structural Information

Molecular Formula

C₁₆H₁₅NO₂

SMILES

CCOC(=O)N1CC2=CC=CC=C2C3=CC=CC=C31

InChI

InChI=1S/C16H15NO2/c1-2-19-16(18)17-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)17/h3-10H,2,11H2,1H3

InChIKey

KAJKCHGGCRPQLG-UHFFFAOYSA-N

Compound name

ethyl 6H-phenanthridine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.11028 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]+	254.117556	156.7
[M+Na]+	276.099498	164.6
[M-H]-	252.103004	160.5
[M+NH4]+	271.144103	174.5
[M+K]+	292.073438	160.5
[M+H-H2O]+	236.107540	148.7
[M+HCOO]-	298.108481	175.4
[M+CH3COO]-	312.124131	168.5
[M+Na-2H]-	274.084946	163.9
[M]+	253.10973142	157.6
[M]-	253.11082858	157.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.