CID 7131505

3-[(2-fluorophenyl)thio]propanoic acid

Structural Information

Molecular Formula
C9H9FO2S
SMILES
C1=CC=C(C(=C1)F)SCCC(=O)O
InChI
InChI=1S/C9H9FO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
JPMXZLIXJBBIGL-UHFFFAOYSA-N
Compound name
3-(2-fluorophenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

200.03073 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03801 140.9
[M+Na]+ 223.01995 151.7
[M+NH4]+ 218.06455 148.7
[M+K]+ 238.99389 144.0
[M-H]- 199.02345 141.0
[M+Na-2H]- 221.00540 145.7
[M]+ 200.03018 142.7
[M]- 200.03128 142.7
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