CID 16227418

2-[4-(2-chloroacetyl)piperazin-1-yl]-2-phenylacetonitrile

Structural Information

Molecular Formula
C14H16ClN3O
SMILES
C1CN(CCN1C(C#N)C2=CC=CC=C2)C(=O)CCl
InChI
InChI=1S/C14H16ClN3O/c15-10-14(19)18-8-6-17(7-9-18)13(11-16)12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKey
HDKMGPJGVSWJRE-UHFFFAOYSA-N
Compound name
2-[4-(2-chloroacetyl)piperazin-1-yl]-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.09818 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.105456 161.1
[M+Na]+ 300.087398 168.3
[M-H]- 276.090904 162.4
[M+NH4]+ 295.132003 172.9
[M+K]+ 316.061338 162.2
[M+H-H2O]+ 260.095440 145.9
[M+HCOO]- 322.096381 169.6
[M+CH3COO]- 336.112031 207.2
[M+Na-2H]- 298.072846 162.6
[M]+ 277.09763142 153.6
[M]- 277.09872858 153.6
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.