CID 596113

182181-38-0

Structural Information

Molecular Formula
C11H12FN3
SMILES
C1CN(CCN1)C2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKey
VMOBEAUQUPPPON-UHFFFAOYSA-N
Compound name
3-fluoro-4-piperazin-1-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

329
Patents

205.10153 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.108806 141.9
[M+Na]+ 228.090748 150.2
[M-H]- 204.094254 141.6
[M+NH4]+ 223.135353 155.4
[M+K]+ 244.064688 144.7
[M+H-H2O]+ 188.098790 126.4
[M+HCOO]- 250.099731 154.7
[M+CH3COO]- 264.115381 151.2
[M+Na-2H]- 226.076196 146.0
[M]+ 205.10098142 129.9
[M]- 205.10207858 129.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe