CID 46236251

Uk4jem5wvx

Structural Information

Molecular Formula

C₁₂H₁₃Cl₂N₃O₂

SMILES

CCNCC1=NC2=C(C(=CC(=C2O)Cl)Cl)C(=O)N1C

InChI

InChI=1S/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3

InChIKey

LQNHWKHRUWSYBK-UHFFFAOYSA-N

Compound name

5,7-dichloro-2-(ethylaminomethyl)-8-hydroxy-3-methylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 18
Patents: 301.03848 Da
Monoisotopic Mass: 1.7
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]+	302.04576	163.0
[M+Na]+	324.02770	175.8
[M-H]-	300.03120	164.0
[M+NH4]+	319.07230	178.2
[M+K]+	340.00164	169.1
[M+H-H2O]+	284.03574	157.2
[M+HCOO]-	346.03668	174.0
[M+CH3COO]-	360.05233	204.3
[M+Na-2H]-	322.01315	167.2
[M]+	301.03793	168.7
[M]-	301.03903	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe