CID 2806522

81080-04-8

Structural Information

Molecular Formula

C₁₄H₁₀BrN₃

SMILES

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

InChI

InChI=1S/C14H10BrN3/c15-10-5-7-11(8-6-10)18-14-12-3-1-2-4-13(12)16-9-17-14/h1-9H,(H,16,17,18)

InChIKey

QHSMLFMOCOYDBD-UHFFFAOYSA-N

Compound name

N-(4-bromophenyl)quinazolin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 299.0058 Da
Monoisotopic Mass: 4.7
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]+	300.01308	157.2
[M+Na]+	321.99502	168.6
[M-H]-	297.99852	164.6
[M+NH4]+	317.03962	174.0
[M+K]+	337.96896	155.7
[M+H-H2O]+	282.00306	154.7
[M+HCOO]-	344.00400	177.2
[M+CH3COO]-	358.01965	170.7
[M+Na-2H]-	319.98047	168.2
[M]+	299.00525	174.8
[M]-	299.00635	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe