CID 94712818

2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid

Structural Information

Molecular Formula
C13H11ClFNO2S
SMILES
CC(C)(C1=CSC(=N1)C2=C(C=CC=C2Cl)F)C(=O)O
InChI
InChI=1S/C13H11ClFNO2S/c1-13(2,12(17)18)9-6-19-11(16-9)10-7(14)4-3-5-8(10)15/h3-6H,1-2H3,(H,17,18)
InChIKey
KJTRDLPAEMNKBM-UHFFFAOYSA-N
Compound name
2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0183 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.02558 162.9
[M+Na]+ 322.00752 173.4
[M-H]- 298.01102 167.0
[M+NH4]+ 317.05212 179.8
[M+K]+ 337.98146 167.6
[M+H-H2O]+ 282.01556 156.7
[M+HCOO]- 344.01650 173.0
[M+CH3COO]- 358.03215 196.9
[M+Na-2H]- 319.99297 162.3
[M]+ 299.01775 166.7
[M]- 299.01885 166.7
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.