CID 99604683

2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid

Structural Information

Molecular Formula
C13H11F2NO2S
SMILES
CC(C)(C1=CSC(=N1)C2=C(C=CC(=C2)F)F)C(=O)O
InChI
InChI=1S/C13H11F2NO2S/c1-13(2,12(17)18)10-6-19-11(16-10)8-5-7(14)3-4-9(8)15/h3-6H,1-2H3,(H,17,18)
InChIKey
RJOVVWOESCKFGX-UHFFFAOYSA-N
Compound name
2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.04785 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05513 159.3
[M+Na]+ 306.03707 169.2
[M-H]- 282.04057 161.9
[M+NH4]+ 301.08167 175.9
[M+K]+ 322.01101 164.5
[M+H-H2O]+ 266.04511 151.5
[M+HCOO]- 328.04605 172.9
[M+CH3COO]- 342.06170 196.0
[M+Na-2H]- 304.02252 158.5
[M]+ 283.04730 160.0
[M]- 283.04840 160.0
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.