CID 54717381

Schembl13917352

Structural Information

Molecular Formula
C19H21Cl2N3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCCCC3=CC(=C(C=C3)Cl)Cl)C
InChI
InChI=1S/C19H21Cl2N3O4/c1-19(2)18-23-14(15(25)17(27)24(18)8-9-28-19)16(26)22-7-3-4-11-5-6-12(20)13(21)10-11/h5-6,10,25H,3-4,7-9H2,1-2H3,(H,22,26)
InChIKey
XDQOXRCVRNIACY-UHFFFAOYSA-N
Compound name
N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

425.0909 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.09818 194.7
[M+Na]+ 448.08012 204.4
[M-H]- 424.08362 198.6
[M+NH4]+ 443.12472 204.6
[M+K]+ 464.05406 199.1
[M+H-H2O]+ 408.08816 186.8
[M+HCOO]- 470.08910 200.7
[M+CH3COO]- 484.10475 225.2
[M+Na-2H]- 446.06557 196.9
[M]+ 425.09035 200.4
[M]- 425.09145 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.