CID 67857

2-methyl-5-(trifluoromethyl)benzothiazole

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 138.1
[M+Na]+ 240.00652 151.1
[M-H]- 216.01002 139.0
[M+NH4]+ 235.05112 159.7
[M+K]+ 255.98046 146.7
[M+H-H2O]+ 200.01456 130.5
[M+HCOO]- 262.01550 153.8
[M+CH3COO]- 276.03115 185.1
[M+Na-2H]- 237.99197 142.3
[M]+ 217.01675 139.0
[M]- 217.01785 139.0
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