CID 16768191

2-fluoro-6-(piperazin-1-yl)benzonitrile hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂FN₃

SMILES

C1CN(CCN1)C2=C(C(=CC=C2)F)C#N

InChI

InChI=1S/C11H12FN3/c12-10-2-1-3-11(9(10)8-13)15-6-4-14-5-7-15/h1-3,14H,4-7H2

InChIKey

YTXMIHGQCNDLOD-UHFFFAOYSA-N

Compound name

2-fluoro-6-piperazin-1-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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]+	206.108806	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe