CID 54717472

Schembl13917463

Structural Information

Molecular Formula
C17H18BrN3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3Br)C
InChI
InChI=1S/C17H18BrN3O4/c1-17(2)16-20-12(13(22)15(24)21(16)7-8-25-17)14(23)19-9-10-5-3-4-6-11(10)18/h3-6,22H,7-9H2,1-2H3,(H,19,23)
InChIKey
DYEQMHOJJGTSJI-UHFFFAOYSA-N
Compound name
N-[(2-bromophenyl)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

9
Patents

407.04807 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.05535 182.9
[M+Na]+ 430.03729 193.6
[M-H]- 406.04079 189.8
[M+NH4]+ 425.08189 195.7
[M+K]+ 446.01123 182.9
[M+H-H2O]+ 390.04533 180.2
[M+HCOO]- 452.04627 196.8
[M+CH3COO]- 466.06192 218.4
[M+Na-2H]- 428.02274 188.6
[M]+ 407.04752 202.6
[M]- 407.04862 202.6
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.