CID 70046265

2137593-09-8

Structural Information

Molecular Formula

C₈H₄F₃NO₃S

SMILES

C1=CC2=C(C=C1C(F)(F)F)S(=O)(=O)NC2=O

InChI

InChI=1S/C8H4F3NO3S/c9-8(10,11)4-1-2-5-6(3-4)16(14,15)12-7(5)13/h1-3H,(H,12,13)

InChIKey

TVOMGDRQXXWGBK-UHFFFAOYSA-N

Compound name

1,1-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 250.9864 Da
Monoisotopic Mass: 1.8
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]+	251.99368	153.1
[M+Na]+	273.97562	160.7
[M+NH4]+	269.02022	158.9
[M+K]+	289.94956	155.0
[M-H]-	249.97912	147.8
[M+Na-2H]-	271.96107	155.2
[M]+	250.98585	152.7
[M]-	250.98695	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe