CID 54717371

Schembl13917337

Structural Information

Molecular Formula
C17H17Cl2N3O4
SMILES
CCC1C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H17Cl2N3O4/c1-2-12-15-21-13(14(23)17(25)22(15)5-6-26-12)16(24)20-8-9-3-4-10(18)11(19)7-9/h3-4,7,12,23H,2,5-6,8H2,1H3,(H,20,24)
InChIKey
GXAXMJDVQXQXPK-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

397.0596 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06688 188.3
[M+Na]+ 420.04882 198.0
[M-H]- 396.05232 192.2
[M+NH4]+ 415.09342 197.3
[M+K]+ 436.02276 192.6
[M+H-H2O]+ 380.05686 180.1
[M+HCOO]- 442.05780 194.8
[M+CH3COO]- 456.07345 219.9
[M+Na-2H]- 418.03427 190.0
[M]+ 397.05905 193.0
[M]- 397.06015 193.0
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

patents stripe