CID 54677949

Schembl2895650

Structural Information

Molecular Formula
C17H17ClFN3O4
SMILES
CC(C)N1C(=O)C(=C2C(=O)N(CCN2C1=O)CC3=CC(=C(C=C3)F)Cl)O
InChI
InChI=1S/C17H17ClFN3O4/c1-9(2)22-16(25)14(23)13-15(24)20(5-6-21(13)17(22)26)8-10-3-4-12(19)11(18)7-10/h3-4,7,9,23H,5-6,8H2,1-2H3
InChIKey
AODABYAQTPFPIB-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

381.08917 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09645 184.6
[M+Na]+ 404.07839 196.6
[M-H]- 380.08189 186.5
[M+NH4]+ 399.12299 194.3
[M+K]+ 420.05233 189.9
[M+H-H2O]+ 364.08643 174.8
[M+HCOO]- 426.08737 193.6
[M+CH3COO]- 440.10302 218.6
[M+Na-2H]- 402.06384 183.9
[M]+ 381.08862 187.6
[M]- 381.08972 187.6
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

patents stripe