CID 91810935

1247348-94-2

Structural Information

Molecular Formula

C₉H₅ClF₃NS

SMILES

C1=CC(=C2C(=C1)SC(=N2)CCl)C(F)(F)F

InChI

InChI=1S/C9H5ClF3NS/c10-4-7-14-8-5(9(11,12)13)2-1-3-6(8)15-7/h1-3H,4H2

InChIKey

NKGSSWZQBMHPOB-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-4-(trifluoromethyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 250.97833 Da
Monoisotopic Mass: 3.7
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]+	251.98561	143.9
[M+Na]+	273.96755	157.4
[M-H]-	249.97105	144.6
[M+NH4]+	269.01215	164.9
[M+K]+	289.94149	151.4
[M+H-H2O]+	233.97559	136.8
[M+HCOO]-	295.97653	154.9
[M+CH3COO]-	309.99218	188.9
[M+Na-2H]-	271.95300	147.6
[M]+	250.97778	146.7
[M]-	250.97888	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe