CID 407093

Potassium phenanthrene-3-sulfonate

Structural Information

Molecular Formula

C₁₄H₁₀O₃S

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C14H10O3S/c15-18(16,17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)

InChIKey

DATCUBITXKHYTK-UHFFFAOYSA-N

Compound name

phenanthrene-3-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
Patents: 258.03506 Da
Monoisotopic Mass: 1.9
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]+	259.04234	152.0
[M+Na]+	281.02428	163.3
[M-H]-	257.02778	157.1
[M+NH4]+	276.06888	171.1
[M+K]+	296.99822	158.0
[M+H-H2O]+	241.03232	146.4
[M+HCOO]-	303.03326	168.9
[M+CH3COO]-	317.04891	165.2
[M+Na-2H]-	279.00973	161.5
[M]+	258.03451	156.4
[M]-	258.03561	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe