CID 3078349

120729-91-1

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₄S

SMILES

CN(C)S(=O)(=O)C1=CC2=C(C=C1)NC=C2C(=O)O

InChI

InChI=1S/C11H12N2O4S/c1-13(2)18(16,17)7-3-4-10-8(5-7)9(6-12-10)11(14)15/h3-6,12H,1-2H3,(H,14,15)

InChIKey

YUNPDASQGRKYLO-UHFFFAOYSA-N

Compound name

5-(dimethylsulfamoyl)-1H-indole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.0518 Da
Monoisotopic Mass: 1.1
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]+	269.059076	156.4
[M+Na]+	291.041018	165.9
[M-H]-	267.044524	159.5
[M+NH4]+	286.085623	174.0
[M+K]+	307.014958	162.9
[M+H-H2O]+	251.049060	151.0
[M+HCOO]-	313.050001	173.1
[M+CH3COO]-	327.065651	193.6
[M+Na-2H]-	289.026466	160.1
[M]+	268.05125142	161.0
[M]-	268.05234858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.