CID 54717581

Schembl13930057

Structural Information

Molecular Formula
C18H18N4O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C18H18N4O4/c1-18(2)17-21-13(14(23)16(25)22(17)7-8-26-18)15(24)20-10-12-5-3-11(9-19)4-6-12/h3-6,23H,7-8,10H2,1-2H3,(H,20,24)
InChIKey
DZJZETDRJFANRF-UHFFFAOYSA-N
Compound name
N-[(4-cyanophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

354.1328 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14008 183.8
[M+Na]+ 377.12202 194.1
[M-H]- 353.12552 186.4
[M+NH4]+ 372.16662 193.1
[M+K]+ 393.09596 188.7
[M+H-H2O]+ 337.13006 167.9
[M+HCOO]- 399.13100 196.2
[M+CH3COO]- 413.14665 223.5
[M+Na-2H]- 375.10747 187.2
[M]+ 354.13225 179.4
[M]- 354.13335 179.4
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