CID 99604658

2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid

Structural Information

Molecular Formula
C14H14FNO2S
SMILES
CC1=C(C=CC(=C1)F)C2=NC(=CS2)C(C)(C)C(=O)O
InChI
InChI=1S/C14H14FNO2S/c1-8-6-9(15)4-5-10(8)12-16-11(7-19-12)14(2,3)13(17)18/h4-7H,1-3H3,(H,17,18)
InChIKey
ZBWOJSJXEMASGM-UHFFFAOYSA-N
Compound name
2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07294 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08022 161.4
[M+Na]+ 302.06216 170.9
[M-H]- 278.06566 165.4
[M+NH4]+ 297.10676 178.3
[M+K]+ 318.03610 166.5
[M+H-H2O]+ 262.07020 154.5
[M+HCOO]- 324.07114 175.8
[M+CH3COO]- 338.08679 196.2
[M+Na-2H]- 300.04761 160.7
[M]+ 279.07239 163.6
[M]- 279.07349 163.6
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.