CID 3689032

743452-14-4

Structural Information

Molecular Formula

C₁₂H₁₆ClN₃O₅S

SMILES

C1COCCN1CCNS(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C12H16ClN3O5S/c13-11-2-1-10(9-12(11)16(17)18)22(19,20)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2

InChIKey

IUHPWOOFODCLOQ-UHFFFAOYSA-N

Compound name

4-chloro-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 349.04993 Da
Monoisotopic Mass: 1.0
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]+	350.05721	173.1
[M+Na]+	372.03915	177.1
[M-H]-	348.04265	178.2
[M+NH4]+	367.08375	182.9
[M+K]+	388.01309	169.8
[M+H-H2O]+	332.04719	170.2
[M+HCOO]-	394.04813	183.3
[M+CH3COO]-	408.06378	200.8
[M+Na-2H]-	370.02460	179.4
[M]+	349.04938	172.8
[M]-	349.05048	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe