CID 706033

40506-05-6

Structural Information

Molecular Formula

C₁₀H₉NO₄S

SMILES

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

InChI

InChI=1S/C10H9NO4S/c1-7(12)6-11-10(13)8-4-2-3-5-9(8)16(11,14)15/h2-5H,6H2,1H3

InChIKey

FIKYUYWVOVLHRS-UHFFFAOYSA-N

Compound name

1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 25
Patents: 239.02522 Da
Monoisotopic Mass: 0.3
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]+	240.03250	150.5
[M+Na]+	262.01444	161.5
[M+NH4]+	257.05904	158.8
[M+K]+	277.98838	154.7
[M-H]-	238.01794	150.1
[M+Na-2H]-	259.99989	154.8
[M]+	239.02467	152.3
[M]-	239.02577	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe