CID 67472

4,7-phenanthroline

Structural Information

Molecular Formula

C₁₂H₈N₂

SMILES

C1=CC2=C(C=CC3=C2C=CC=N3)N=C1

InChI

InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H

InChIKey

DATYUTWESAKQQM-UHFFFAOYSA-N

Compound name

4,7-phenanthroline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 50
References: 942
Patents: 180.06874 Da
Monoisotopic Mass: 2.1
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]+	181.07602	134.6
[M+Na]+	203.05796	145.7
[M-H]-	179.06146	137.8
[M+NH4]+	198.10256	154.1
[M+K]+	219.03190	140.7
[M+H-H2O]+	163.06600	126.5
[M+HCOO]-	225.06694	156.7
[M+CH3COO]-	239.08259	148.5
[M+Na-2H]-	201.04341	148.1
[M]+	180.06819	135.8
[M]-	180.06929	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe