CID 11837221

353262-04-1

Structural Information

Molecular Formula

C₁₆H₁₂F₃NOS

SMILES

C1C(=O)N(C2=CC=CC=C2S1)CC3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C16H12F3NOS/c17-16(18,19)12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)22-10-15(20)21/h1-8H,9-10H2

InChIKey

ZUIJXKLTUFCDGO-UHFFFAOYSA-N

Compound name

4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 21
Patents: 323.05917 Da
Monoisotopic Mass: 4.0
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]+	324.06645	171.6
[M+Na]+	346.04839	182.7
[M+NH4]+	341.09299	178.3
[M+K]+	362.02233	173.7
[M-H]-	322.05189	171.4
[M+Na-2H]-	344.03384	177.0
[M]+	323.05862	173.5
[M]-	323.05972	173.5

Literature stripe

literature stripe

Patent stripe

patents stripe