CID 974447

712319-44-3

Structural Information

Molecular Formula

C₁₀H₁₁NO₄S

SMILES

CS(=O)(=O)N1CCC2=C1C=CC(=C2)C(=O)O

InChI

InChI=1S/C10H11NO4S/c1-16(14,15)11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,12,13)

InChIKey

JNMXVSCEGKFVJR-UHFFFAOYSA-N

Compound name

1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 241.04088 Da
Monoisotopic Mass: 0.6
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]+	242.04816	150.3
[M+Na]+	264.03010	159.6
[M-H]-	240.03360	152.8
[M+NH4]+	259.07470	169.3
[M+K]+	280.00404	156.8
[M+H-H2O]+	224.03814	145.6
[M+HCOO]-	286.03908	164.6
[M+CH3COO]-	300.05473	185.3
[M+Na-2H]-	262.01555	153.0
[M]+	241.04033	153.2
[M]-	241.04143	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe