CID 2051

153436-53-4

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃O₂

SMILES

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

InChI

InChI=1S/C16H14ClN3O2/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

GFNNBHLJANVSQV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 948
References: 5156
Patents: 315.07745 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]+	316.084726	170.4
[M+Na]+	338.066668	180.9
[M-H]-	314.070174	175.7
[M+NH4]+	333.111273	184.1
[M+K]+	354.040608	175.0
[M+H-H2O]+	298.074710	161.0
[M+HCOO]-	360.075651	187.8
[M+CH3COO]-	374.091301	181.9
[M+Na-2H]-	336.052116	177.7
[M]+	315.07690142	175.7
[M]-	315.07799858	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe