CID 89511

Beta-fluoropyruvic acid

Structural Information

Molecular Formula
C16H22N2O
SMILES
CC(=O)CCN1CCN2C(C1)CCC3=CC=CC=C32
InChI
InChI=1S/C16H22N2O/c1-13(19)8-9-17-10-11-18-15(12-17)7-6-14-4-2-3-5-16(14)18/h2-5,15H,6-12H2,1H3
InChIKey
NTOLKNYVWGUKBH-UHFFFAOYSA-N
Compound name
4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

258.17322 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.180496 162.2
[M+Na]+ 281.162438 166.8
[M-H]- 257.165944 163.0
[M+NH4]+ 276.207043 177.9
[M+K]+ 297.136378 162.5
[M+H-H2O]+ 241.170480 153.1
[M+HCOO]- 303.171421 174.8
[M+CH3COO]- 317.187071 171.4
[M+Na-2H]- 279.147886 166.1
[M]+ 258.17267142 157.9
[M]- 258.17376858 157.9
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