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]+ 311.06963 165.8
[M+Na]+ 333.05157 173.7
[M-H]- 309.05507 169.1
[M+NH4]+ 328.09617 178.1
[M+K]+ 349.02551 170.5
[M+H-H2O]+ 293.05961 159.5
[M+HCOO]- 355.06055 175.9
[M+CH3COO]- 369.07620 193.8
[M+Na-2H]- 331.03702 169.0
[M]+ 310.06180 166.5
[M]- 310.06290 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.