CID 68724656

Lithium(1+) 6-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate

Structural Information

Molecular Formula
C9H4F3NO2S
SMILES
C1=CC2=C(C=C1C(F)(F)F)SC(=N2)C(=O)O
InChI
InChI=1S/C9H4F3NO2S/c10-9(11,12)4-1-2-5-6(3-4)16-7(13-5)8(14)15/h1-3H,(H,14,15)
InChIKey
WPCLUZKFINHELH-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

246.99149 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.99877 144.6
[M+Na]+ 269.98071 156.6
[M-H]- 245.98421 144.0
[M+NH4]+ 265.02531 163.8
[M+K]+ 285.95465 152.2
[M+H-H2O]+ 229.98875 137.2
[M+HCOO]- 291.98969 158.3
[M+CH3COO]- 306.00534 186.5
[M+Na-2H]- 267.96616 147.7
[M]+ 246.99094 145.2
[M]- 246.99204 145.2
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