CID 16227810

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid

Structural Information

Molecular Formula
C11H8F3NO3S
SMILES
C1=CC=C2C(=C1)N=C(S2)C(CC(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C11H8F3NO3S/c12-11(13,14)10(18,5-8(16)17)9-15-6-3-1-2-4-7(6)19-9/h1-4,18H,5H2,(H,16,17)
InChIKey
DCKLBQUDHCHYGE-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0177 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.02498 158.3
[M+Na]+ 314.00692 168.0
[M-H]- 290.01042 155.8
[M+NH4]+ 309.05152 174.6
[M+K]+ 329.98086 163.6
[M+H-H2O]+ 274.01496 151.0
[M+HCOO]- 336.01590 168.5
[M+CH3COO]- 350.03155 191.3
[M+Na-2H]- 311.99237 162.0
[M]+ 291.01715 158.2
[M]- 291.01825 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.