CID 135564546

Qfk6an3pue

Structural Information

Molecular Formula

C₁₇H₁₀BrCl₂N₅O

SMILES

CC1=CC(=CC2=C1N=C(NC2=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br)Cl

InChI

InChI=1S/C17H10BrCl2N5O/c1-8-5-9(19)6-10-14(8)22-15(23-17(10)26)12-7-13(18)24-25(12)16-11(20)3-2-4-21-16/h2-7H,1H3,(H,22,23,26)

InChIKey

SKGIOUHBCKFJRT-UHFFFAOYSA-N

Compound name

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 4
Patents: 448.94458 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]+	449.951856	185.6
[M+Na]+	471.933798	203.3
[M-H]-	447.937304	192.1
[M+NH4]+	466.978403	196.4
[M+K]+	487.907738	187.1
[M+H-H2O]+	431.941840	182.2
[M+HCOO]-	493.942781	192.5
[M+CH3COO]-	507.958431	197.5
[M+Na-2H]-	469.919246	189.7
[M]+	448.94403142	209.0
[M]-	448.94512858	209.0

Literature stripe

literature stripe

Patent stripe

patents stripe