CID 2782977

2-[(3-fluorobenzyl)sulfanyl]benzenecarboxylic acid

Structural Information

Molecular Formula
C14H11FO2S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=CC(=CC=C2)F
InChI
InChI=1S/C14H11FO2S/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
UFCGYCLSSJSOLK-UHFFFAOYSA-N
Compound name
2-[(3-fluorophenyl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

262.0464 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05368 156.6
[M+Na]+ 285.03562 169.8
[M+NH4]+ 280.08022 164.8
[M+K]+ 301.00956 160.6
[M-H]- 261.03912 159.4
[M+Na-2H]- 283.02107 164.3
[M]+ 262.04585 159.8
[M]- 262.04695 159.8
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