CID 68902313

3-(piperazin-1-yl)-5-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C12H12F3N3
SMILES
C1CN(CCN1)C2=CC(=CC(=C2)C(F)(F)F)C#N
InChI
InChI=1S/C12H12F3N3/c13-12(14,15)10-5-9(8-16)6-11(7-10)18-3-1-17-2-4-18/h5-7,17H,1-4H2
InChIKey
PZZGPOQZUUDIAA-UHFFFAOYSA-N
Compound name
3-piperazin-1-yl-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

255.09833 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10561 152.1
[M+Na]+ 278.08755 160.1
[M-H]- 254.09105 149.2
[M+NH4]+ 273.13215 163.6
[M+K]+ 294.06149 154.3
[M+H-H2O]+ 238.09559 135.1
[M+HCOO]- 300.09653 161.2
[M+CH3COO]- 314.11218 202.3
[M+Na-2H]- 276.07300 154.9
[M]+ 255.09778 137.6
[M]- 255.09888 137.6
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

patents stripe