CID 43657239

4-(4-ethylpiperazin-1-yl)-3-fluorobenzonitrile

Structural Information

Molecular Formula
C13H16FN3
SMILES
CCN1CCN(CC1)C2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C13H16FN3/c1-2-16-5-7-17(8-6-16)13-4-3-11(10-15)9-12(13)14/h3-4,9H,2,5-8H2,1H3
InChIKey
WDXIMBRLAPJDET-UHFFFAOYSA-N
Compound name
4-(4-ethylpiperazin-1-yl)-3-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

233.13283 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.14011 148.4
[M+Na]+ 256.12205 157.1
[M-H]- 232.12555 149.3
[M+NH4]+ 251.16665 161.8
[M+K]+ 272.09599 151.9
[M+H-H2O]+ 216.13009 132.4
[M+HCOO]- 278.13103 161.9
[M+CH3COO]- 292.14668 203.7
[M+Na-2H]- 254.10750 151.3
[M]+ 233.13228 139.0
[M]- 233.13338 139.0
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