CID 226767

Methyl phenanthrene-9-carboxylate

Structural Information

Molecular Formula

C₁₆H₁₂O₂

SMILES

COC(=O)C1=CC2=CC=CC=C2C3=CC=CC=C31

InChI

InChI=1S/C16H12O2/c1-18-16(17)15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10H,1H3

InChIKey

ZIRPXQWFLFUQQM-UHFFFAOYSA-N

Compound name

methyl phenanthrene-9-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 236.08372 Da
Monoisotopic Mass: 4.3
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]+	237.090996	149.8
[M+Na]+	259.072938	159.7
[M-H]-	235.076444	155.9
[M+NH4]+	254.117543	169.8
[M+K]+	275.046878	155.5
[M+H-H2O]+	219.080980	142.8
[M+HCOO]-	281.081921	172.6
[M+CH3COO]-	295.097571	163.4
[M+Na-2H]-	257.058386	158.9
[M]+	236.08317142	153.2
[M]-	236.08426858	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe