CID 54717587

Schembl13917640

Structural Information

Molecular Formula
C17H17Cl2N3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)Cl)Cl)C
InChI
InChI=1S/C17H17Cl2N3O4/c1-17(2)16-21-12(13(23)15(25)22(16)5-6-26-17)14(24)20-8-9-3-4-10(18)7-11(9)19/h3-4,7,23H,5-6,8H2,1-2H3,(H,20,24)
InChIKey
QQFRCGJSTULZAO-UHFFFAOYSA-N
Compound name
N-[(2,4-dichlorophenyl)methyl]-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

12
Patents

397.0596 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06688 185.9
[M+Na]+ 420.04882 196.6
[M-H]- 396.05232 190.2
[M+NH4]+ 415.09342 197.0
[M+K]+ 436.02276 191.6
[M+H-H2O]+ 380.05686 178.4
[M+HCOO]- 442.05780 192.5
[M+CH3COO]- 456.07345 219.5
[M+Na-2H]- 418.03427 189.1
[M]+ 397.05905 191.0
[M]- 397.06015 191.0
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