CID 413117

Nsc 45125

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₃S

SMILES

CCN(CC)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O

InChI

InChI=1S/C14H20N2O3S/c1-3-15(4-2)10-7-11-16-14(17)12-8-5-6-9-13(12)20(16,18)19/h5-6,8-9H,3-4,7,10-11H2,1-2H3

InChIKey

WZUPGPUKEVVBBE-UHFFFAOYSA-N

Compound name

2-[3-(diethylamino)propyl]-1,1-dioxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 296.11948 Da
Monoisotopic Mass: 1.7
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]+	297.126756	164.7
[M+Na]+	319.108698	173.8
[M-H]-	295.112204	169.4
[M+NH4]+	314.153303	184.9
[M+K]+	335.082638	170.8
[M+H-H2O]+	279.116740	158.7
[M+HCOO]-	341.117681	182.9
[M+CH3COO]-	355.133331	205.4
[M+Na-2H]-	317.094146	166.8
[M]+	296.11893142	171.7
[M]-	296.12002858	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe