CID 91810938

126764-52-1

Structural Information

Molecular Formula
C9H5ClF3NS
SMILES
C1=CC2=C(C=C1C(F)(F)F)SC(=N2)CCl
InChI
InChI=1S/C9H5ClF3NS/c10-4-8-14-6-2-1-5(9(11,12)13)3-7(6)15-8/h1-3H,4H2
InChIKey
IXLDAGDFXYJTHI-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-6-(trifluoromethyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.97833 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.