CID 54717555

Schembl13917594

Structural Information

Molecular Formula
C18H20ClN3O5
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=C(C=C3)OC)Cl)C
InChI
InChI=1S/C18H20ClN3O5/c1-18(2)17-21-13(14(23)16(25)22(17)6-7-27-18)15(24)20-9-10-4-5-12(26-3)11(19)8-10/h4-5,8,23H,6-7,9H2,1-3H3,(H,20,24)
InChIKey
KFDDRYRDINXXGD-UHFFFAOYSA-N
Compound name
N-[(3-chloro-4-methoxyphenyl)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

393.10916 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11644 188.7
[M+Na]+ 416.09838 198.5
[M-H]- 392.10188 193.6
[M+NH4]+ 411.14298 199.3
[M+K]+ 432.07232 195.0
[M+H-H2O]+ 376.10642 180.2
[M+HCOO]- 438.10736 200.1
[M+CH3COO]- 452.12301 220.8
[M+Na-2H]- 414.08383 192.3
[M]+ 393.10861 194.3
[M]- 393.10971 194.3
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