CID 133848

82163-55-1

Structural Information

Molecular Formula
C22H22ClN3O5
SMILES
CCOC(=O)C1=C(C2=C(C=C1C)N=C(N(C2=O)C3=CC=CC=C3Cl)COC(=O)NC)C
InChI
InChI=1S/C22H22ClN3O5/c1-5-30-21(28)18-12(2)10-15-19(13(18)3)20(27)26(16-9-7-6-8-14(16)23)17(25-15)11-31-22(29)24-4/h6-10H,5,11H2,1-4H3,(H,24,29)
InChIKey
NUVXJFLCRWIOHW-UHFFFAOYSA-N
Compound name
ethyl 3-(2-chlorophenyl)-5,7-dimethyl-2-(methylcarbamoyloxymethyl)-4-oxoquinazoline-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

443.1248 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13208 203.5
[M+Na]+ 466.11402 218.4
[M+NH4]+ 461.15862 208.2
[M+K]+ 482.08796 211.7
[M-H]- 442.11752 206.1
[M+Na-2H]- 464.09947 208.5
[M]+ 443.12425 206.6
[M]- 443.12535 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe