CID 54692327

Schembl2896547

Structural Information

Molecular Formula
C18H18N4O4
SMILES
CC(C)N1C(=O)C(=C2C(=O)N(CCN2C1=O)CC3=CC=CC=C3C#N)O
InChI
InChI=1S/C18H18N4O4/c1-11(2)22-17(25)15(23)14-16(24)20(7-8-21(14)18(22)26)10-13-6-4-3-5-12(13)9-19/h3-6,11,23H,7-8,10H2,1-2H3
InChIKey
YJILDTRPNWCOJX-UHFFFAOYSA-N
Compound name
2-[(9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-2-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

354.1328 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14008 182.2
[M+Na]+ 377.12202 193.2
[M-H]- 353.12552 183.2
[M+NH4]+ 372.16662 190.0
[M+K]+ 393.09596 186.7
[M+H-H2O]+ 337.13006 165.9
[M+HCOO]- 399.13100 193.2
[M+CH3COO]- 413.14665 223.9
[M+Na-2H]- 375.10747 182.2
[M]+ 354.13225 177.9
[M]- 354.13335 177.9
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