CID 413112

Nsc 45120

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₃S

SMILES

CCN(CC)CCN1C(=O)C2=CC=CC=C2S1(=O)=O

InChI

InChI=1S/C13H18N2O3S/c1-3-14(4-2)9-10-15-13(16)11-7-5-6-8-12(11)19(15,17)18/h5-8H,3-4,9-10H2,1-2H3

InChIKey

VXEOMMSMNXSUPA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 282.10382 Da
Monoisotopic Mass: 1.4
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]+	283.11110	163.6
[M+Na]+	305.09304	173.6
[M+NH4]+	300.13764	172.1
[M+K]+	321.06698	165.8
[M-H]-	281.09654	164.5
[M+Na-2H]-	303.07849	168.1
[M]+	282.10327	165.6
[M]-	282.10437	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe