CID 54717539

Schembl13917575

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CC1=CC(=CC=C1)CNC(=O)C2=C(C(=O)N3CCOC(C3=N2)(C)C)O
InChI
InChI=1S/C18H21N3O4/c1-11-5-4-6-12(9-11)10-19-15(23)13-14(22)16(24)21-7-8-25-18(2,3)17(21)20-13/h4-6,9,22H,7-8,10H2,1-3H3,(H,19,23)
InChIKey
FILJEHDDNQZEPF-UHFFFAOYSA-N
Compound name
3-hydroxy-9,9-dimethyl-N-[(3-methylphenyl)methyl]-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

343.1532 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16048 181.4
[M+Na]+ 366.14242 189.9
[M-H]- 342.14592 186.1
[M+NH4]+ 361.18702 193.0
[M+K]+ 382.11636 186.9
[M+H-H2O]+ 326.15046 172.1
[M+HCOO]- 388.15140 197.2
[M+CH3COO]- 402.16705 213.5
[M+Na-2H]- 364.12787 185.7
[M]+ 343.15265 182.9
[M]- 343.15375 182.9
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