CID 54686308

Schembl2205247

Structural Information

Molecular Formula
C18H20BrFN4O3
SMILES
CC1(C2=NC(=C(C(=O)N2CCN1C)O)C(=O)NCC3=CC(=C(C=C3)F)Br)C
InChI
InChI=1S/C18H20BrFN4O3/c1-18(2)17-22-13(14(25)16(27)24(17)7-6-23(18)3)15(26)21-9-10-4-5-12(20)11(19)8-10/h4-5,8,25H,6-7,9H2,1-3H3,(H,21,26)
InChIKey
RDTJAKJZYJGCJQ-UHFFFAOYSA-N
Compound name
N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-8,9,9-trimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

438.07028 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.07756 190.7
[M+Na]+ 461.05950 202.7
[M-H]- 437.06300 194.9
[M+NH4]+ 456.10410 202.7
[M+K]+ 477.03344 189.6
[M+H-H2O]+ 421.06754 187.0
[M+HCOO]- 483.06848 202.6
[M+CH3COO]- 497.08413 226.3
[M+Na-2H]- 459.04495 193.5
[M]+ 438.06973 208.9
[M]- 438.07083 208.9
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