CID 6449089

178408-19-0

Structural Information

Molecular Formula
C13H13FN2O2
SMILES
CN1CCN/C(=C\C(=O)C2=CC=C(C=C2)F)/C1=O
InChI
InChI=1S/C13H13FN2O2/c1-16-7-6-15-11(13(16)18)8-12(17)9-2-4-10(14)5-3-9/h2-5,8,15H,6-7H2,1H3/b11-8-
InChIKey
BVJIAOPWTLJFQJ-FLIBITNWSA-N
Compound name
(3Z)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.0961 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10338 155.4
[M+Na]+ 271.08532 162.4
[M-H]- 247.08882 156.4
[M+NH4]+ 266.12992 169.1
[M+K]+ 287.05926 157.4
[M+H-H2O]+ 231.09336 146.3
[M+HCOO]- 293.09430 170.6
[M+CH3COO]- 307.10995 190.9
[M+Na-2H]- 269.07077 156.6
[M]+ 248.09555 149.2
[M]- 248.09665 149.2
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.