CID 67473

1,7-phenanthroline

Structural Information

Molecular Formula

C₁₂H₈N₂

SMILES

C1=CC2=C(C3=C(C=C2)N=CC=C3)N=C1

InChI

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

InChIKey

OZKOMUDCMCEDTM-UHFFFAOYSA-N

Compound name

1,7-phenanthroline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 74
References: 88404
Patents: 180.06874 Da
Monoisotopic Mass: 2.5
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]+	181.076016	134.6
[M+Na]+	203.057958	145.7
[M-H]-	179.061464	137.8
[M+NH4]+	198.102563	154.1
[M+K]+	219.031898	140.7
[M+H-H2O]+	163.066000	126.5
[M+HCOO]-	225.066941	156.7
[M+CH3COO]-	239.082591	148.5
[M+Na-2H]-	201.043406	148.1
[M]+	180.06819142	135.8
[M]-	180.06928858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe