CID 154048

Opaviraline

Structural Information

Molecular Formula
C14H17FN2O3
SMILES
CC[C@H]1C(=O)NC2=C(N1C(=O)OC(C)C)C=C(C=C2)F
InChI
InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKey
KELNNWMENBUHNS-NSHDSACASA-N
Compound name
propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

320
Patents

280.1223 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12958 163.7
[M+Na]+ 303.11152 171.6
[M-H]- 279.11502 162.8
[M+NH4]+ 298.15612 177.8
[M+K]+ 319.08546 168.0
[M+H-H2O]+ 263.11956 155.4
[M+HCOO]- 325.12050 177.3
[M+CH3COO]- 339.13615 199.8
[M+Na-2H]- 301.09697 164.3
[M]+ 280.12175 162.4
[M]- 280.12285 162.4
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