CID 3060376

78070-05-0

Structural Information

Molecular Formula

C₁₁H₁₂N₄

SMILES

C1=CN=CC=C1CNC2=C(C=NC=C2)N

InChI

InChI=1S/C11H12N4/c12-10-8-14-6-3-11(10)15-7-9-1-4-13-5-2-9/h1-6,8H,7,12H2,(H,14,15)

InChIKey

GIMWYWKTDWPTNX-UHFFFAOYSA-N

Compound name

4-N-(pyridin-4-ylmethyl)pyridine-3,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 200.1062 Da
Monoisotopic Mass: 0.6
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]+	201.113476	142.5
[M+Na]+	223.095418	149.8
[M-H]-	199.098924	146.2
[M+NH4]+	218.140023	157.9
[M+K]+	239.069358	145.6
[M+H-H2O]+	183.103460	133.5
[M+HCOO]-	245.104401	166.8
[M+CH3COO]-	259.120051	154.6
[M+Na-2H]-	221.080866	151.7
[M]+	200.10565142	139.6
[M]-	200.10674858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.