CID 481743

Chembl290721

Structural Information

Molecular Formula

C₁₄H₇F₃N₂O₃S

SMILES

C1=CC(=CC=C1NC2=CC(=O)C3=C(C2=O)SC=N3)OC(F)(F)F

InChI

InChI=1S/C14H7F3N2O3S/c15-14(16,17)22-8-3-1-7(2-4-8)19-9-5-10(20)11-13(12(9)21)23-6-18-11/h1-6,19H

InChIKey

VNZSMRZPNIJHDX-UHFFFAOYSA-N

Compound name

6-[4-(trifluoromethoxy)anilino]-1,3-benzothiazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 340.01294 Da
Monoisotopic Mass: 4.1
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]+	341.020216	170.1
[M+Na]+	363.002158	180.9
[M-H]-	339.005664	173.5
[M+NH4]+	358.046763	185.6
[M+K]+	378.976098	175.4
[M+H-H2O]+	323.010200	160.8
[M+HCOO]-	385.011141	184.7
[M+CH3COO]-	399.026791	208.2
[M+Na-2H]-	360.987606	172.4
[M]+	340.01239142	170.5
[M]-	340.01348858	170.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.