CID 663444

120729-97-7

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₄S

SMILES

CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)N(C=C2C(=O)O)C

InChI

InChI=1S/C14H18N2O4S/c1-4-16(5-2)21(19,20)10-6-7-13-11(8-10)12(14(17)18)9-15(13)3/h6-9H,4-5H2,1-3H3,(H,17,18)

InChIKey

ACERAJYCCLKTDM-UHFFFAOYSA-N

Compound name

5-(diethylsulfamoyl)-1-methylindole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 310.09872 Da
Monoisotopic Mass: 1.4
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]+	311.105996	169.5
[M+Na]+	333.087938	178.9
[M-H]-	309.091444	173.8
[M+NH4]+	328.132543	186.4
[M+K]+	349.061878	176.1
[M+H-H2O]+	293.095980	163.5
[M+HCOO]-	355.096921	186.6
[M+CH3COO]-	369.112571	206.2
[M+Na-2H]-	331.073386	171.5
[M]+	310.09817142	177.4
[M]-	310.09926858	177.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.