CID 44542375

N-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-7-fluoro-6-nitroquinazolin-4-amine

Structural Information

Molecular Formula

C₂₀H₁₃ClFN₅O₃

SMILES

C1=CC=NC(=C1)COC2=C(C=C(C=C2)NC3=NC=NC4=CC(=C(C=C43)[N+](=O)[O-])F)Cl

InChI

InChI=1S/C20H13ClFN5O3/c21-15-7-12(4-5-19(15)30-10-13-3-1-2-6-23-13)26-20-14-8-18(27(28)29)16(22)9-17(14)24-11-25-20/h1-9,11H,10H2,(H,24,25,26)

InChIKey

KEWDZRBUFXTLGZ-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-fluoro-6-nitroquinazolin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 425.0691 Da
Monoisotopic Mass: 4.4
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]+	426.076376	195.0
[M+Na]+	448.058318	202.5
[M-H]-	424.061824	200.1
[M+NH4]+	443.102923	200.6
[M+K]+	464.032258	191.0
[M+H-H2O]+	408.066360	186.0
[M+HCOO]-	470.067301	210.0
[M+CH3COO]-	484.082951	222.4
[M+Na-2H]-	446.043766	203.4
[M]+	425.06855142	195.9
[M]-	425.06964858	195.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe