CID 16673

2113-68-0

Structural Information

Molecular Formula

C₁₂H₁₀O₃S

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)

InChIKey

XDTYUYVIGLIFCW-UHFFFAOYSA-N

Compound name

4-phenylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 1221
Patents: 234.03506 Da
Monoisotopic Mass: 2.7
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]+	235.042336	148.0
[M+Na]+	257.024278	157.0
[M-H]-	233.027784	154.2
[M+NH4]+	252.068883	165.6
[M+K]+	272.998218	152.6
[M+H-H2O]+	217.032320	141.8
[M+HCOO]-	279.033261	166.0
[M+CH3COO]-	293.048911	183.3
[M+Na-2H]-	255.009726	153.8
[M]+	234.03451142	149.6
[M]-	234.03560858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe