CID 67857

398-99-2

Structural Information

Molecular Formula
C9H6F3NS
SMILES
CC1=NC2=C(S1)C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C9H6F3NS/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5/h2-4H,1H3
InChIKey
XXIOZBPOLWETSU-UHFFFAOYSA-N
Compound name
2-methyl-5-(trifluoromethyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

217.0173 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.02458 145.2
[M+Na]+ 240.00652 155.8
[M+NH4]+ 235.05112 152.5
[M+K]+ 255.98046 149.5
[M-H]- 216.01002 143.0
[M+Na-2H]- 237.99197 149.5
[M]+ 217.01675 146.4
[M]- 217.01785 146.4
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

patents stripe