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]+ 444.132076 203.3
[M+Na]+ 466.114018 213.4
[M-H]- 442.117524 209.2
[M+NH4]+ 461.158623 212.1
[M+K]+ 482.087958 208.4
[M+H-H2O]+ 426.122060 193.7
[M+HCOO]- 488.123001 217.8
[M+CH3COO]- 502.138651 234.3
[M+Na-2H]- 464.099466 203.6
[M]+ 443.12425142 212.8
[M]- 443.12534858 212.8
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