CID 239605

2-phenyl-2-(phenylsulfanyl)acetic acid

Structural Information

Molecular Formula
C14H12O2S
SMILES
C1=CC=C(C=C1)C(C(=O)O)SC2=CC=CC=C2
InChI
InChI=1S/C14H12O2S/c15-14(16)13(11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
InChIKey
UOCQATUFLPHRNG-UHFFFAOYSA-N
Compound name
2-phenyl-2-phenylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

244.0558 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.063076 153.2
[M+Na]+ 267.045018 159.2
[M-H]- 243.048524 158.4
[M+NH4]+ 262.089623 169.8
[M+K]+ 283.018958 155.0
[M+H-H2O]+ 227.053060 146.3
[M+HCOO]- 289.054001 169.6
[M+CH3COO]- 303.069651 188.2
[M+Na-2H]- 265.030466 155.6
[M]+ 244.05525142 153.6
[M]- 244.05634858 153.6
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