CID 131188519

1858020-14-0

Structural Information

Molecular Formula
C9H9F3O2S
SMILES
CC(C)(C1=C(SC=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H9F3O2S/c1-8(2,7(13)14)5-3-4-15-6(5)9(10,11)12/h3-4H,1-2H3,(H,13,14)
InChIKey
RUCMEPQUMQALKM-UHFFFAOYSA-N
Compound name
2-methyl-2-[2-(trifluoromethyl)thiophen-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.02754 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.03482 146.4
[M+Na]+ 261.01676 155.1
[M-H]- 237.02026 145.4
[M+NH4]+ 256.06136 165.9
[M+K]+ 276.99070 152.3
[M+H-H2O]+ 221.02480 139.8
[M+HCOO]- 283.02574 158.3
[M+CH3COO]- 297.04139 186.0
[M+Na-2H]- 259.00221 147.0
[M]+ 238.02699 144.8
[M]- 238.02809 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.