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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 156.4
[M+Na]+ 291.04102 165.9
[M-H]- 267.04452 159.5
[M+NH4]+ 286.08562 174.0
[M+K]+ 307.01496 162.9
[M+H-H2O]+ 251.04906 151.0
[M+HCOO]- 313.05000 173.1
[M+CH3COO]- 327.06565 193.6
[M+Na-2H]- 289.02647 160.1
[M]+ 268.05125 161.0
[M]- 268.05235 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.