CID 2345032

3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanenitrile

Structural Information

Molecular Formula
C13H14FN3O
SMILES
C1CN(CCN1C2=CC=CC=C2F)C(=O)CC#N
InChI
InChI=1S/C13H14FN3O/c14-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-15/h1-4H,5,7-10H2
InChIKey
FVKGNCMZMKPVDY-UHFFFAOYSA-N
Compound name
3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.11209 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11937 152.1
[M+Na]+ 270.10131 159.9
[M-H]- 246.10481 152.7
[M+NH4]+ 265.14591 164.5
[M+K]+ 286.07525 155.1
[M+H-H2O]+ 230.10935 135.9
[M+HCOO]- 292.11029 165.1
[M+CH3COO]- 306.12594 203.9
[M+Na-2H]- 268.08676 154.5
[M]+ 247.11154 142.3
[M]- 247.11264 142.3
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.