CID 2384688

1-(3,4-dimethylbenzenesulfonyl)piperazine hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂S

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCNCC2)C

InChI

InChI=1S/C12H18N2O2S/c1-10-3-4-12(9-11(10)2)17(15,16)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3

InChIKey

KVWMTCHRBNHJNG-UHFFFAOYSA-N

Compound name

1-(3,4-dimethylphenyl)sulfonylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 254.1089 Da
Monoisotopic Mass: 1.1
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]+	255.116176	157.2
[M+Na]+	277.098118	164.1
[M-H]-	253.101624	159.5
[M+NH4]+	272.142723	171.3
[M+K]+	293.072058	159.5
[M+H-H2O]+	237.106160	149.8
[M+HCOO]-	299.107101	168.0
[M+CH3COO]-	313.122751	188.8
[M+Na-2H]-	275.083566	159.3
[M]+	254.10835142	154.5
[M]-	254.10944858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe