CID 7131505

3-[(2-fluorophenyl)sulfanyl]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

16
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 138.4
[M+Na]+ 223.01995 146.3
[M-H]- 199.02345 139.6
[M+NH4]+ 218.06455 157.5
[M+K]+ 238.99389 142.9
[M+H-H2O]+ 183.02799 132.0
[M+HCOO]- 245.02893 154.7
[M+CH3COO]- 259.04458 180.3
[M+Na-2H]- 221.00540 140.4
[M]+ 200.03018 139.4
[M]- 200.03128 139.4
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