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

20
Patents

200.03073 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.038006 138.4
[M+Na]+ 223.019948 146.3
[M-H]- 199.023454 139.6
[M+NH4]+ 218.064553 157.5
[M+K]+ 238.993888 142.9
[M+H-H2O]+ 183.027990 132.0
[M+HCOO]- 245.028931 154.7
[M+CH3COO]- 259.044581 180.3
[M+Na-2H]- 221.005396 140.4
[M]+ 200.03018142 139.4
[M]- 200.03127858 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