CID 217665

Methyl 6-methyl-3-phenanthridinecarboxylate

Structural Information

Molecular Formula

C₁₆H₁₃NO₂

SMILES

CC1=NC2=C(C=CC(=C2)C(=O)OC)C3=CC=CC=C13

InChI

InChI=1S/C16H13NO2/c1-10-12-5-3-4-6-13(12)14-8-7-11(16(18)19-2)9-15(14)17-10/h3-9H,1-2H3

InChIKey

MJEVRGLXKDWWSL-UHFFFAOYSA-N

Compound name

methyl 6-methylphenanthridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 251.09464 Da
Monoisotopic Mass: 3.7
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]+	252.101916	154.9
[M+Na]+	274.083858	165.7
[M-H]-	250.087364	159.8
[M+NH4]+	269.128463	173.2
[M+K]+	290.057798	161.3
[M+H-H2O]+	234.091900	147.0
[M+HCOO]-	296.092841	176.3
[M+CH3COO]-	310.108491	168.1
[M+Na-2H]-	272.069306	163.3
[M]+	251.09409142	159.2
[M]-	251.09518858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe