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: 413
Patents: 205.10153 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	206.10881	150.4
[M+Na]+	228.09075	162.2
[M+NH4]+	223.13535	154.5
[M+K]+	244.06469	151.9
[M-H]-	204.09425	144.4
[M+Na-2H]-	226.07620	154.1
[M]+	205.10098	149.4
[M]-	205.10208	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe