CID 6484314

4-(piperazine-1-sulfonyl)benzonitrile hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂S

SMILES

C1CN(CCN1)S(=O)(=O)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C11H13N3O2S/c12-9-10-1-3-11(4-2-10)17(15,16)14-7-5-13-6-8-14/h1-4,13H,5-8H2

InChIKey

RVVNXHYCKKNCJC-UHFFFAOYSA-N

Compound name

4-piperazin-1-ylsulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 18
Patents: 251.07285 Da
Monoisotopic Mass: 0.1
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]+	252.08013	160.6
[M+Na]+	274.06207	169.1
[M-H]-	250.06557	162.2
[M+NH4]+	269.10667	172.9
[M+K]+	290.03601	164.1
[M+H-H2O]+	234.07011	146.5
[M+HCOO]-	296.07105	168.9
[M+CH3COO]-	310.08670	197.6
[M+Na-2H]-	272.04752	163.2
[M]+	251.07230	152.1
[M]-	251.07340	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe