CID 336912

78831-36-4

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

C1=CC2=C(C3=C1C=CC(=N3)CO)N=C(C=C2)CO

InChI

InChI=1S/C14H12N2O2/c17-7-11-5-3-9-1-2-10-4-6-12(8-18)16-14(10)13(9)15-11/h1-6,17-18H,7-8H2

InChIKey

IEPOQNOTFLXUPQ-UHFFFAOYSA-N

Compound name

[9-(hydroxymethyl)-1,10-phenanthrolin-2-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 23
Patents: 240.08987 Da
Monoisotopic Mass: 0.8
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]+	241.097146	152.1
[M+Na]+	263.079088	163.0
[M-H]-	239.082594	153.0
[M+NH4]+	258.123693	168.1
[M+K]+	279.053028	157.1
[M+H-H2O]+	223.087130	144.2
[M+HCOO]-	285.088071	170.7
[M+CH3COO]-	299.103721	164.1
[M+Na-2H]-	261.064536	162.0
[M]+	240.08932142	154.0
[M]-	240.09041858	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe