CID 15211

2-(phenylthio)phenylacetic acid

Structural Information

Molecular Formula
C14H12O2S
SMILES
C1=CC=C(C=C1)SC2=CC=CC=C2CC(=O)O
InChI
InChI=1S/C14H12O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
InChIKey
JMIYLNQBNSEKAO-UHFFFAOYSA-N
Compound name
2-(2-phenylsulfanylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

35
Patents

244.0558 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06308 152.6
[M+Na]+ 267.04502 159.9
[M-H]- 243.04852 158.1
[M+NH4]+ 262.08962 169.6
[M+K]+ 283.01896 155.1
[M+H-H2O]+ 227.05306 145.8
[M+HCOO]- 289.05400 170.0
[M+CH3COO]- 303.06965 188.4
[M+Na-2H]- 265.03047 155.4
[M]+ 244.05525 154.0
[M]- 244.05635 154.0
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