CID 75356228

2-(cyclopentylsulfanyl)-6-fluorobenzoic acid

Structural Information

Molecular Formula
C12H13FO2S
SMILES
C1CCC(C1)SC2=CC=CC(=C2C(=O)O)F
InChI
InChI=1S/C12H13FO2S/c13-9-6-3-7-10(11(9)12(14)15)16-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,14,15)
InChIKey
WEDQKDAKXCFULT-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-6-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.06203 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06931 151.4
[M+Na]+ 263.05125 158.5
[M-H]- 239.05475 155.6
[M+NH4]+ 258.09585 170.6
[M+K]+ 279.02519 154.5
[M+H-H2O]+ 223.05929 144.9
[M+HCOO]- 285.06023 166.3
[M+CH3COO]- 299.07588 186.8
[M+Na-2H]- 261.03670 149.6
[M]+ 240.06148 149.6
[M]- 240.06258 149.6
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.