CID 762629

120729-94-4

Structural Information

Molecular Formula
C13H16N2O4S
SMILES
CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)NC=C2C(=O)O
InChI
InChI=1S/C13H16N2O4S/c1-3-15(4-2)20(18,19)9-5-6-12-10(7-9)11(8-14-12)13(16)17/h5-8,14H,3-4H2,1-2H3,(H,16,17)
InChIKey
VUTQTXIJKGTCHG-UHFFFAOYSA-N
Compound name
5-(diethylsulfamoyl)-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

296.08307 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09035 165.4
[M+Na]+ 319.07229 174.0
[M-H]- 295.07579 168.1
[M+NH4]+ 314.11689 181.9
[M+K]+ 335.04623 170.6
[M+H-H2O]+ 279.08033 159.6
[M+HCOO]- 341.08127 181.4
[M+CH3COO]- 355.09692 199.6
[M+Na-2H]- 317.05774 168.2
[M]+ 296.08252 170.7
[M]- 296.08362 170.7
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.