CID 44248249

1016636-76-2

Structural Information

Molecular Formula

C₁₃H₁₃BrClN₃O

SMILES

CC1=C(C(=O)N(C2=NC(=NC=C12)Cl)C3CCCC3)Br

InChI

InChI=1S/C13H13BrClN3O/c1-7-9-6-16-13(15)17-11(9)18(12(19)10(7)14)8-4-2-3-5-8/h6,8H,2-5H2,1H3

InChIKey

HJQCAEDIUJXGCQ-UHFFFAOYSA-N

Compound name

6-bromo-2-chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 340.99304 Da
Monoisotopic Mass: 3.2
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]+	342.00032	167.3
[M+Na]+	363.98226	182.0
[M-H]-	339.98576	174.1
[M+NH4]+	359.02686	185.0
[M+K]+	379.95620	168.4
[M+H-H2O]+	323.99030	165.9
[M+HCOO]-	385.99124	179.5
[M+CH3COO]-	400.00689	180.9
[M+Na-2H]-	361.96771	170.9
[M]+	340.99249	187.4
[M]-	340.99359	187.4

Literature stripe

literature stripe

Patent stripe

patents stripe