CID 658161

120729-96-6

Structural Information

Molecular Formula
C13H14N2O5S
SMILES
C1COCCN1S(=O)(=O)C2=CC3=C(C=C2)NC=C3C(=O)O
InChI
InChI=1S/C13H14N2O5S/c16-13(17)11-8-14-12-2-1-9(7-10(11)12)21(18,19)15-3-5-20-6-4-15/h1-2,7-8,14H,3-6H2,(H,16,17)
InChIKey
GBSJAXQEEOQIFP-UHFFFAOYSA-N
Compound name
5-morpholin-4-ylsulfonyl-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

310.06235 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.069626 165.8
[M+Na]+ 333.051568 173.7
[M-H]- 309.055074 169.1
[M+NH4]+ 328.096173 178.1
[M+K]+ 349.025508 170.5
[M+H-H2O]+ 293.059610 159.5
[M+HCOO]- 355.060551 175.9
[M+CH3COO]- 369.076201 193.8
[M+Na-2H]- 331.037016 169.0
[M]+ 310.06180142 166.5
[M]- 310.06289858 166.5
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.