CID 18072838

2-[(4-fluorophenyl)sulfanyl]-2-phenylacetic acid

Structural Information

Molecular Formula
C14H11FO2S
SMILES
C1=CC=C(C=C1)C(C(=O)O)SC2=CC=C(C=C2)F
InChI
InChI=1S/C14H11FO2S/c15-11-6-8-12(9-7-11)18-13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
InChIKey
XJOZUMXBUUGLBO-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0464 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05368 155.1
[M+Na]+ 285.03562 162.1
[M-H]- 261.03912 159.3
[M+NH4]+ 280.08022 171.2
[M+K]+ 301.00956 157.4
[M+H-H2O]+ 245.04366 147.4
[M+HCOO]- 307.04460 170.4
[M+CH3COO]- 321.06025 191.9
[M+Na-2H]- 283.02107 156.3
[M]+ 262.04585 154.9
[M]- 262.04695 154.9
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