CID 710729

837-12-7

Structural Information

Molecular Formula

C₁₁H₁₅BrN₂O₂S

SMILES

CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C11H15BrN2O2S/c1-13-6-8-14(9-7-13)17(15,16)11-4-2-10(12)3-5-11/h2-5H,6-9H2,1H3

InChIKey

CBNDEXDYZUNXBF-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)sulfonyl-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 250
Patents: 318.00375 Da
Monoisotopic Mass: 1.6
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]+	319.01103	153.2
[M+Na]+	340.99297	164.3
[M-H]-	316.99647	159.8
[M+NH4]+	336.03757	169.7
[M+K]+	356.96691	152.4
[M+H-H2O]+	301.00101	152.7
[M+HCOO]-	363.00195	164.4
[M+CH3COO]-	377.01760	197.8
[M+Na-2H]-	338.97842	158.4
[M]+	318.00320	171.0
[M]-	318.00430	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe