CID 19367113

3-chloro-4-(piperazin-1-yl)benzonitrile

Structural Information

Molecular Formula
C11H12ClN3
SMILES
C1CN(CCN1)C2=C(C=C(C=C2)C#N)Cl
InChI
InChI=1S/C11H12ClN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKey
MXPSPUJYQPNITO-UHFFFAOYSA-N
Compound name
3-chloro-4-piperazin-1-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

221.07198 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.079256 147.0
[M+Na]+ 244.061198 156.2
[M-H]- 220.064704 147.7
[M+NH4]+ 239.105803 160.8
[M+K]+ 260.035138 149.2
[M+H-H2O]+ 204.069240 132.8
[M+HCOO]- 266.070181 156.5
[M+CH3COO]- 280.085831 156.4
[M+Na-2H]- 242.046646 151.0
[M]+ 221.07143142 137.7
[M]- 221.07252858 137.7
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

patents stripe