CID 4705

153436-54-5

Structural Information

Molecular Formula

C₁₆H₁₄BrN₃O₂

SMILES

COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC

InChI

InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)

InChIKey

LSPANGZZENHZNJ-UHFFFAOYSA-N

Compound name

N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 287
References: 997
Patents: 359.02695 Da
Monoisotopic Mass: 4.0
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]+	360.03423	172.6
[M+Na]+	382.01617	184.3
[M-H]-	358.01967	180.2
[M+NH4]+	377.06077	187.3
[M+K]+	397.99011	172.2
[M+H-H2O]+	342.02421	169.3
[M+HCOO]-	404.02515	192.1
[M+CH3COO]-	418.04080	185.4
[M+Na-2H]-	380.00162	181.0
[M]+	359.02640	194.0
[M]-	359.02750	194.0

Literature stripe

literature stripe

Patent stripe

patents stripe