CID 16227417

923230-33-5

Structural Information

Molecular Formula
C14H15ClFN3O
SMILES
C1CN(CCN1C(C#N)C2=CC=C(C=C2)F)C(=O)CCl
InChI
InChI=1S/C14H15ClFN3O/c15-9-14(20)19-7-5-18(6-8-19)13(10-17)11-1-3-12(16)4-2-11/h1-4,13H,5-9H2
InChIKey
DYGLZTYBUDFDHE-UHFFFAOYSA-N
Compound name
2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.08878 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09606 161.6
[M+Na]+ 318.07800 169.5
[M-H]- 294.08150 161.9
[M+NH4]+ 313.12260 172.9
[M+K]+ 334.05194 163.2
[M+H-H2O]+ 278.08604 145.8
[M+HCOO]- 340.08698 169.2
[M+CH3COO]- 354.10263 210.6
[M+Na-2H]- 316.06345 162.0
[M]+ 295.08823 153.5
[M]- 295.08933 153.5
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.