CID 96039

42137-88-2

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	165.0
[M+Na]+	318.00927	177.2
[M+NH4]+	313.05387	173.1
[M+K]+	333.98321	168.1
[M-H]-	294.01277	166.7
[M+Na-2H]-	315.99472	170.6
[M]+	295.01950	168.2
[M]-	295.02060	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe