CID 214685

Brn 1028300

Structural Information

Molecular Formula
C15H12F3NO2S
SMILES
C1CC(C2=C(C1)SC(=N2)C3=CC(=CC=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H12F3NO2S/c16-15(17,18)9-4-1-3-8(7-9)13-19-12-10(14(20)21)5-2-6-11(12)22-13/h1,3-4,7,10H,2,5-6H2,(H,20,21)
InChIKey
HBIJCIREKLMXBY-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.05408 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06136 169.6
[M+Na]+ 350.04330 178.2
[M-H]- 326.04680 170.9
[M+NH4]+ 345.08790 185.1
[M+K]+ 366.01724 172.6
[M+H-H2O]+ 310.05134 160.9
[M+HCOO]- 372.05228 178.6
[M+CH3COO]- 386.06793 202.4
[M+Na-2H]- 348.02875 168.8
[M]+ 327.05353 166.2
[M]- 327.05463 166.2
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

No patent data available for this compound.