CID 2427

Bpiq-i

Structural Information

Molecular Formula

C₁₆H₁₂BrN₅

SMILES

CN1C=NC2=C1C=C3C(=C2)C(=NC=N3)NC4=CC(=CC=C4)Br

InChI

InChI=1S/C16H12BrN5/c1-22-9-20-14-6-12-13(7-15(14)22)18-8-19-16(12)21-11-4-2-3-10(17)5-11/h2-9H,1H3,(H,18,19,21)

InChIKey

YAMAGACQNDAKFB-UHFFFAOYSA-N

Compound name

N-(3-bromophenyl)-3-methylimidazo[4,5-g]quinazolin-8-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 7
Patents: 353.02762 Da
Monoisotopic Mass: 3.6
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]+	354.03490	172.1
[M+Na]+	376.01684	186.4
[M-H]-	352.02034	179.1
[M+NH4]+	371.06144	187.5
[M+K]+	391.99078	172.7
[M+H-H2O]+	336.02488	169.0
[M+HCOO]-	398.02582	190.9
[M+CH3COO]-	412.04147	185.2
[M+Na-2H]-	374.00229	181.4
[M]+	353.02707	192.8
[M]-	353.02817	192.8

Literature stripe

literature stripe

Patent stripe

patents stripe