CID 195868

16704-71-5

Structural Information

Molecular Formula

C₁₈H₁₅O₃PS

SMILES

C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC(=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C18H15O3PS/c19-23(20,21)18-13-7-12-17(14-18)22(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14H,(H,19,20,21)

InChIKey

ITPOKAFWZBFZCV-UHFFFAOYSA-N

Compound name

3-diphenylphosphanylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2207
Patents: 342.04794 Da
Monoisotopic Mass: 3.4
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]+	343.05522	175.6
[M+Na]+	365.03716	182.0
[M-H]-	341.04066	182.8
[M+NH4]+	360.08176	188.4
[M+K]+	381.01110	176.6
[M+H-H2O]+	325.04520	164.9
[M+HCOO]-	387.04614	197.2
[M+CH3COO]-	401.06179	205.1
[M+Na-2H]-	363.02261	176.1
[M]+	342.04739	176.3
[M]-	342.04849	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe