CID 3020188

84864-68-6

Structural Information

Molecular Formula

C₁₈H₁₁NO₅S

SMILES

C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C3)C=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C18H11NO5S/c20-17-12-3-1-2-4-13(12)18(21)16(17)15-7-5-10-9-11(25(22,23)24)6-8-14(10)19-15/h1-9,16H,(H,22,23,24)

InChIKey

GOGLOAZETACXSR-UHFFFAOYSA-N

Compound name

2-(1,3-dioxoinden-2-yl)quinoline-6-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 353.0358 Da
Monoisotopic Mass: 2.1
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]+	354.04308	179.1
[M+Na]+	376.02502	190.3
[M-H]-	352.02852	186.2
[M+NH4]+	371.06962	194.5
[M+K]+	391.99896	184.8
[M+H-H2O]+	336.03306	172.8
[M+HCOO]-	398.03400	193.3
[M+CH3COO]-	412.04965	190.5
[M+Na-2H]-	374.01047	182.9
[M]+	353.03525	183.7
[M]-	353.03635	183.7

Literature stripe

literature stripe

Patent stripe

patents stripe