CID 239605

10490-07-0

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: 183
Patents: 244.0558 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.06308	152.3
[M+Na]+	267.04502	165.5
[M+NH4]+	262.08962	161.3
[M+K]+	283.01896	156.7
[M-H]-	243.04852	156.4
[M+Na-2H]-	265.03047	161.1
[M]+	244.05525	155.9
[M]-	244.05635	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe