CID 96039

N,n-bis(2-chloroethyl)-p-toluenesulphonamide

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂NO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCCl)CCCl

InChI

InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3

InChIKey

PTVBBIMKLOMGSY-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-4-methylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 550
Patents: 295.02005 Da
Monoisotopic Mass: 2.6
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]+	296.02733	160.9
[M+Na]+	318.00927	169.4
[M-H]-	294.01277	165.7
[M+NH4]+	313.05387	178.7
[M+K]+	333.98321	164.3
[M+H-H2O]+	278.01731	156.4
[M+HCOO]-	340.01825	170.7
[M+CH3COO]-	354.03390	201.4
[M+Na-2H]-	315.99472	163.5
[M]+	295.01950	168.4
[M]-	295.02060	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe