CID 21847817

179552-73-9

Structural Information

Molecular Formula

C₁₄H₇Cl₂FN₄O₂

SMILES

C1=CC(=C(C=C1NC2=NC=NC3=CC(=C(C=C32)[N+](=O)[O-])Cl)Cl)F

InChI

InChI=1S/C14H7Cl2FN4O2/c15-9-3-7(1-2-11(9)17)20-14-8-4-13(21(22)23)10(16)5-12(8)18-6-19-14/h1-6H,(H,18,19,20)

InChIKey

ALJPGKSDBZFNBR-UHFFFAOYSA-N

Compound name

7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 36
Patents: 351.993 Da
Monoisotopic Mass: 4.6
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]+	353.000276	172.5
[M+Na]+	374.982218	182.3
[M-H]-	350.985724	175.4
[M+NH4]+	370.026823	183.9
[M+K]+	390.956158	171.4
[M+H-H2O]+	334.990260	167.7
[M+HCOO]-	396.991201	184.7
[M+CH3COO]-	411.006851	207.8
[M+Na-2H]-	372.967666	179.9
[M]+	351.99245142	173.8
[M]-	351.99354858	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe