CID 3010591

Daq3a

Structural Information

Molecular Formula

C₁₆H₁₄N₆

SMILES

C1=CC2=C(C=CN2CC3=CC=NC=C3)C4=C1N=C(N=C4N)N

InChI

InChI=1S/C16H14N6/c17-15-14-11-5-8-22(9-10-3-6-19-7-4-10)13(11)2-1-12(14)20-16(18)21-15/h1-8H,9H2,(H4,17,18,20,21)

InChIKey

MADZQRXFXSRHLS-UHFFFAOYSA-N

Compound name

7-(pyridin-4-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 290.128 Da
Monoisotopic Mass: 1.4
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]+	291.13528	166.4
[M+Na]+	313.11722	178.0
[M-H]-	289.12072	170.3
[M+NH4]+	308.16182	179.6
[M+K]+	329.09116	170.3
[M+H-H2O]+	273.12526	156.1
[M+HCOO]-	335.12620	187.3
[M+CH3COO]-	349.14185	177.5
[M+Na-2H]-	311.10267	174.1
[M]+	290.12745	166.5
[M]-	290.12855	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe