CID 4962329

852916-95-1

Structural Information

Molecular Formula

C₁₁H₁₃NO₄S

SMILES

CS(=O)(=O)N1CCCC2=C1C=CC(=C2)C(=O)O

InChI

InChI=1S/C11H13NO4S/c1-17(15,16)12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)

InChIKey

NIVCCCWZONRAOW-UHFFFAOYSA-N

Compound name

1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 255.05653 Da
Monoisotopic Mass: 1.0
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]+	256.063806	152.3
[M+Na]+	278.045748	160.1
[M-H]-	254.049254	154.0
[M+NH4]+	273.090353	168.7
[M+K]+	294.019688	156.9
[M+H-H2O]+	238.053790	146.6
[M+HCOO]-	300.054731	164.0
[M+CH3COO]-	314.070381	188.8
[M+Na-2H]-	276.031196	156.3
[M]+	255.05598142	153.3
[M]-	255.05707858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe