CID 20357061

3-{[4-(trifluoromethyl)phenyl]sulfanyl}propanoic acid

Structural Information

Molecular Formula
C10H9F3O2S
SMILES
C1=CC(=CC=C1C(F)(F)F)SCCC(=O)O
InChI
InChI=1S/C10H9F3O2S/c11-10(12,13)7-1-3-8(4-2-7)16-6-5-9(14)15/h1-4H,5-6H2,(H,14,15)
InChIKey
YTRPSOXYQRRQTR-UHFFFAOYSA-N
Compound name
3-[4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

250.02754 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.03482 148.2
[M+Na]+ 273.01676 156.1
[M-H]- 249.02026 146.7
[M+NH4]+ 268.06136 165.2
[M+K]+ 288.99070 152.1
[M+H-H2O]+ 233.02480 140.1
[M+HCOO]- 295.02574 160.6
[M+CH3COO]- 309.04139 188.5
[M+Na-2H]- 271.00221 149.4
[M]+ 250.02699 146.7
[M]- 250.02809 146.7
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

patents stripe