CID 79954406

2060060-40-2

Structural Information

Molecular Formula
C8H8F3NO2S
SMILES
C1=C(N=C(S1)CCC(F)(F)F)CC(=O)O
InChI
InChI=1S/C8H8F3NO2S/c9-8(10,11)2-1-6-12-5(4-15-6)3-7(13)14/h4H,1-3H2,(H,13,14)
InChIKey
BSRMGMMIHCCIHJ-UHFFFAOYSA-N
Compound name
2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.02278 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.030056 145.7
[M+Na]+ 262.011998 154.5
[M-H]- 238.015504 143.1
[M+NH4]+ 257.056603 163.7
[M+K]+ 277.985938 151.3
[M+H-H2O]+ 222.020040 137.6
[M+HCOO]- 284.020981 158.2
[M+CH3COO]- 298.036631 185.2
[M+Na-2H]- 259.997446 145.6
[M]+ 239.02223142 144.8
[M]- 239.02332858 144.8
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.