CID 54686328

Schembl2204703

Structural Information

Molecular Formula
C19H20FN5O3
SMILES
CC1(C2=NC(=C(C(=O)N2CCN1CC#N)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C19H20FN5O3/c1-19(2)18-23-14(16(27)22-11-12-3-5-13(20)6-4-12)15(26)17(28)25(18)10-9-24(19)8-7-21/h3-6,26H,8-11H2,1-2H3,(H,22,27)
InChIKey
ZFQJMZBEQMQVGU-UHFFFAOYSA-N
Compound name
8-(cyanomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

385.15503 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.16231 189.1
[M+Na]+ 408.14425 199.3
[M-H]- 384.14775 188.6
[M+NH4]+ 403.18885 197.3
[M+K]+ 424.11819 192.0
[M+H-H2O]+ 368.15229 172.0
[M+HCOO]- 430.15323 199.6
[M+CH3COO]- 444.16888 229.9
[M+Na-2H]- 406.12970 190.5
[M]+ 385.15448 182.9
[M]- 385.15558 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

literature stripe

Patent stripe

patents stripe