CID 7131997

3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid

Structural Information

Molecular Formula
C11H8F3NO2S
SMILES
C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CCC(=O)O
InChI
InChI=1S/C11H8F3NO2S/c12-11(13,14)6-1-2-8-7(5-6)15-9(18-8)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKey
AFEGGPMARRPYGE-UHFFFAOYSA-N
Compound name
3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0228 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03008 159.1
[M+Na]+ 298.01202 167.5
[M+NH4]+ 293.05662 164.2
[M+K]+ 313.98596 162.7
[M-H]- 274.01552 154.9
[M+Na-2H]- 295.99747 161.2
[M]+ 275.02225 159.2
[M]- 275.02335 159.2
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.