CID 78029

1-ethyl-2-sulphonatoquinolinium

Structural Information

Molecular Formula

C₁₁H₁₂NO₃S

SMILES

CC[N+]1=C(C=CC2=CC=CC=C21)S(=O)(=O)O

InChI

InChI=1S/C11H11NO3S/c1-2-12-10-6-4-3-5-9(10)7-8-11(12)16(13,14)15/h3-8H,2H2,1H3/p+1

InChIKey

VDLUATXFGISGEH-UHFFFAOYSA-O

Compound name

1-ethylquinolin-1-ium-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 238.05379 Da
Monoisotopic Mass: 1.7
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]+	239.061066	148.3
[M+Na]+	261.043008	158.2
[M-H]-	237.046514	151.3
[M+NH4]+	256.087613	165.6
[M+K]+	277.016948	148.6
[M+H-H2O]+	221.051050	145.2
[M+HCOO]-	283.051991	163.3
[M+CH3COO]-	297.067641	178.8
[M+Na-2H]-	259.028456	157.4
[M]+	238.05324142	150.3
[M]-	238.05433858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe