CID 54684171

Schembl2209378

Structural Information

Molecular Formula
C18H21FN4O4
SMILES
CN(C)C1COCCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C18H21FN4O4/c1-22(2)13-10-27-8-7-23-16(13)21-14(15(24)18(23)26)17(25)20-9-11-3-5-12(19)6-4-11/h3-6,13,24H,7-10H2,1-2H3,(H,20,25)
InChIKey
ATALQVJNZSZOQH-UHFFFAOYSA-N
Compound name
10-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

376.1547 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16198 186.2
[M+Na]+ 399.14392 192.1
[M-H]- 375.14742 192.2
[M+NH4]+ 394.18852 194.3
[M+K]+ 415.11786 195.4
[M+H-H2O]+ 359.15196 175.4
[M+HCOO]- 421.15290 202.4
[M+CH3COO]- 435.16855 224.2
[M+Na-2H]- 397.12937 188.5
[M]+ 376.15415 184.0
[M]- 376.15525 184.0
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

No patent data available for this compound.