CID 20120839

2-(3-chlorophenyl)-2-(piperazin-1-yl)acetonitrile

Structural Information

Molecular Formula
C12H14ClN3
SMILES
C1CN(CCN1)C(C#N)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H14ClN3/c13-11-3-1-2-10(8-11)12(9-14)16-6-4-15-5-7-16/h1-3,8,12,15H,4-7H2
InChIKey
FLHZJVMVTDWPBV-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-2-piperazin-1-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.08763 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.094906 151.3
[M+Na]+ 258.076848 159.0
[M-H]- 234.080354 151.6
[M+NH4]+ 253.121453 164.2
[M+K]+ 274.050788 152.1
[M+H-H2O]+ 218.084890 136.8
[M+HCOO]- 280.085831 159.6
[M+CH3COO]- 294.101481 159.9
[M+Na-2H]- 256.062296 154.4
[M]+ 235.08708142 141.5
[M]- 235.08817858 141.5
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.