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

77
Patents

221.07198 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07926 147.0
[M+Na]+ 244.06120 156.2
[M-H]- 220.06470 147.7
[M+NH4]+ 239.10580 160.8
[M+K]+ 260.03514 149.2
[M+H-H2O]+ 204.06924 132.8
[M+HCOO]- 266.07018 156.5
[M+CH3COO]- 280.08583 156.4
[M+Na-2H]- 242.04665 151.0
[M]+ 221.07143 137.7
[M]- 221.07253 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