CID 477039

Nsc701751

Structural Information

Molecular Formula

C₁₄H₁₂ClNO₂S

SMILES

CN1[C@H](C2=CC=CC=C2S1(=O)=O)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C14H12ClNO2S/c1-16-14(10-5-4-6-11(15)9-10)12-7-2-3-8-13(12)19(16,17)18/h2-9,14H,1H3/t14-/m0/s1

InChIKey

FRKXFEWITZZSSD-AWEZNQCLSA-N

Compound name

(3S)-3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 293.02774 Da
Monoisotopic Mass: 3.0
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]+	294.035016	161.2
[M+Na]+	316.016958	174.3
[M-H]-	292.020464	168.9
[M+NH4]+	311.061563	182.3
[M+K]+	331.990898	168.0
[M+H-H2O]+	276.025000	155.8
[M+HCOO]-	338.025941	174.8
[M+CH3COO]-	352.041591	174.8
[M+Na-2H]-	314.002406	163.9
[M]+	293.02719142	167.0
[M]-	293.02828858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe