CID 54717542

Schembl13917578

Structural Information

Molecular Formula
C17H18ClN3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=CC=C3)Cl)C
InChI
InChI=1S/C17H18ClN3O4/c1-17(2)16-20-12(13(22)15(24)21(16)6-7-25-17)14(23)19-9-10-4-3-5-11(18)8-10/h3-5,8,22H,6-7,9H2,1-2H3,(H,19,23)
InChIKey
DTLZPEDUKMZMQD-UHFFFAOYSA-N
Compound name
N-[(3-chlorophenyl)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

363.09857 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.10585 181.9
[M+Na]+ 386.08779 191.5
[M-H]- 362.09129 186.6
[M+NH4]+ 381.13239 193.6
[M+K]+ 402.06173 187.3
[M+H-H2O]+ 346.09583 173.4
[M+HCOO]- 408.09677 193.5
[M+CH3COO]- 422.11242 214.1
[M+Na-2H]- 384.07324 186.4
[M]+ 363.09802 185.3
[M]- 363.09912 185.3
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