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]+ 278.10546 161.1
[M+Na]+ 300.08740 168.3
[M-H]- 276.09090 162.4
[M+NH4]+ 295.13200 172.9
[M+K]+ 316.06134 162.2
[M+H-H2O]+ 260.09544 145.9
[M+HCOO]- 322.09638 169.6
[M+CH3COO]- 336.11203 207.2
[M+Na-2H]- 298.07285 162.6
[M]+ 277.09763 153.6
[M]- 277.09873 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.