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 153.9
[M+Na]+ 298.01202 164.9
[M-H]- 274.01552 152.9
[M+NH4]+ 293.05662 171.9
[M+K]+ 313.98596 160.1
[M+H-H2O]+ 258.02006 146.1
[M+HCOO]- 320.02100 166.9
[M+CH3COO]- 334.03665 192.4
[M+Na-2H]- 295.99747 155.9
[M]+ 275.02225 155.1
[M]- 275.02335 155.1
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.