CID 9838691

112733-45-6

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₄

SMILES

CCOC(=O)CN1C2=C(C=CC(=C2)Cl)C(=O)NC1=O

InChI

InChI=1S/C12H11ClN2O4/c1-2-19-10(16)6-15-9-5-7(13)3-4-8(9)11(17)14-12(15)18/h3-5H,2,6H2,1H3,(H,14,17,18)

InChIKey

ZISJSCWSNPRDTJ-UHFFFAOYSA-N

Compound name

ethyl 2-(7-chloro-2,4-dioxoquinazolin-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 282.04074 Da
Monoisotopic Mass: 1.5
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]+	283.048016	155.6
[M+Na]+	305.029958	167.4
[M-H]-	281.033464	157.0
[M+NH4]+	300.074563	170.7
[M+K]+	321.003898	162.2
[M+H-H2O]+	265.038000	149.0
[M+HCOO]-	327.038941	170.7
[M+CH3COO]-	341.054591	195.5
[M+Na-2H]-	303.015406	160.8
[M]+	282.04019142	161.1
[M]-	282.04128858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe