CID 54686305

Schembl2208543

Structural Information

Molecular Formula
C18H20ClFN4O3
SMILES
CC1(C2=NC(=C(C(=O)N2CCN1C)O)C(=O)NCC3=CC(=C(C=C3)F)Cl)C
InChI
InChI=1S/C18H20ClFN4O3/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
YMZQTSMEQZKICL-UHFFFAOYSA-N
Compound name
N-[(3-chloro-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

3
Patents

394.1208 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.12808 189.8
[M+Na]+ 417.11002 200.8
[M-H]- 393.11352 191.6
[M+NH4]+ 412.15462 200.7
[M+K]+ 433.08396 194.2
[M+H-H2O]+ 377.11806 180.2
[M+HCOO]- 439.11900 199.4
[M+CH3COO]- 453.13465 222.6
[M+Na-2H]- 415.09547 191.3
[M]+ 394.12025 191.8
[M]- 394.12135 191.8
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