CID 3045246

F-b 1 (pharmaceutical)

Structural Information

Molecular Formula
C16H17FN2O4
SMILES
CCC1(C(=O)NC(=O)NC1=O)CCCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C16H17FN2O4/c1-2-16(13(21)18-15(23)19-14(16)22)9-3-4-12(20)10-5-7-11(17)8-6-10/h5-8H,2-4,9H2,1H3,(H2,18,19,21,22,23)
InChIKey
AOSATGMEUVMRSI-UHFFFAOYSA-N
Compound name
5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.11725 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12453 172.2
[M+Na]+ 343.10647 179.2
[M-H]- 319.10997 171.9
[M+NH4]+ 338.15107 184.1
[M+K]+ 359.08041 173.9
[M+H-H2O]+ 303.11451 163.5
[M+HCOO]- 365.11545 185.3
[M+CH3COO]- 379.13110 202.7
[M+Na-2H]- 341.09192 172.2
[M]+ 320.11670 168.2
[M]- 320.11780 168.2
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

No patent data available for this compound.