CID 607195

24683-20-3

Structural Information

Molecular Formula

C₁₁H₁₁NO₅S

SMILES

CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O

InChI

InChI=1S/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3

InChIKey

YKCQHUPTHHPHGX-UHFFFAOYSA-N

Compound name

ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 269.0358 Da
Monoisotopic Mass: 0.9
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]+	270.04308	153.5
[M+Na]+	292.02502	164.3
[M-H]-	268.02852	157.5
[M+NH4]+	287.06962	174.2
[M+K]+	307.99896	161.8
[M+H-H2O]+	252.03306	148.7
[M+HCOO]-	314.03400	170.8
[M+CH3COO]-	328.04965	191.9
[M+Na-2H]-	290.01047	156.4
[M]+	269.03525	160.5
[M]-	269.03635	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe