CID 3078351

120729-93-3

Structural Information

Molecular Formula
C13H16N2O4S
SMILES
CCN1C=C(C2=C1C=CC(=C2)S(=O)(=O)N(C)C)C(=O)O
InChI
InChI=1S/C13H16N2O4S/c1-4-15-8-11(13(16)17)10-7-9(5-6-12(10)15)20(18,19)14(2)3/h5-8H,4H2,1-3H3,(H,16,17)
InChIKey
YBBBHQQGLMGFGE-UHFFFAOYSA-N
Compound name
5-(dimethylsulfamoyl)-1-ethylindole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

296.08307 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09035 164.9
[M+Na]+ 319.07229 174.8
[M-H]- 295.07579 169.4
[M+NH4]+ 314.11689 182.4
[M+K]+ 335.04623 172.3
[M+H-H2O]+ 279.08033 159.1
[M+HCOO]- 341.08127 182.4
[M+CH3COO]- 355.09692 203.2
[M+Na-2H]- 317.05774 167.4
[M]+ 296.08252 172.5
[M]- 296.08362 172.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.