CID 71613762

189579-72-4

Structural Information

Molecular Formula

C₈H₆FNO₂S₂

SMILES

C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)CF

InChI

InChI=1S/C8H6FNO2S2/c9-5-14(11,12)8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2

InChIKey

ZSXOGFRTHQNYEI-UHFFFAOYSA-N

Compound name

2-(fluoromethylsulfonyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 230.98239 Da
Monoisotopic Mass: 2.4
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]+	231.98967	143.5
[M+Na]+	253.97161	156.3
[M-H]-	229.97511	146.6
[M+NH4]+	249.01621	164.3
[M+K]+	269.94555	151.6
[M+H-H2O]+	213.97965	138.0
[M+HCOO]-	275.98059	156.9
[M+CH3COO]-	289.99624	183.4
[M+Na-2H]-	251.95706	147.9
[M]+	230.98184	148.4
[M]-	230.98294	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe