CID 3041924

2-(2'-phenylthio)phenylpropionic acid

Structural Information

Molecular Formula
C15H14O2S
SMILES
CC(C1=CC=CC=C1SC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C15H14O2S/c1-11(15(16)17)13-9-5-6-10-14(13)18-12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)
InChIKey
HKPDQCFSNKWQOH-UHFFFAOYSA-N
Compound name
2-(2-phenylsulfanylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

258.07144 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.078716 157.1
[M+Na]+ 281.060658 163.6
[M-H]- 257.064164 162.5
[M+NH4]+ 276.105263 173.4
[M+K]+ 297.034598 159.1
[M+H-H2O]+ 241.068700 150.2
[M+HCOO]- 303.069641 173.1
[M+CH3COO]- 317.085291 192.3
[M+Na-2H]- 279.046106 158.4
[M]+ 258.07089142 158.3
[M]- 258.07198858 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe