CID 456184

Tcmdc-131942

Structural Information

Molecular Formula

C₁₂H₁₀N₄

SMILES

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

InChI

InChI=1S/C12H10N4/c13-11-10-8-4-2-1-3-7(8)5-6-9(10)15-12(14)16-11/h1-6H,(H4,13,14,15,16)

InChIKey

DADBJRYAIYGTPP-UHFFFAOYSA-N

Compound name

benzo[f]quinazoline-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 210.09055 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]+	211.09783	143.4
[M+Na]+	233.07977	154.7
[M-H]-	209.08327	146.3
[M+NH4]+	228.12437	161.1
[M+K]+	249.05371	149.0
[M+H-H2O]+	193.08781	135.4
[M+HCOO]-	255.08875	166.3
[M+CH3COO]-	269.10440	156.4
[M+Na-2H]-	231.06522	154.4
[M]+	210.09000	142.4
[M]-	210.09110	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe