CID 139597457

Dtxsid401116345

Structural Information

Molecular Formula
C14H18N2O5S
SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC(=C2CCO)C(=O)OC
InChI
InChI=1S/C14H18N2O5S/c1-15-22(19,20)8-9-3-4-12-11(7-9)10(5-6-17)13(16-12)14(18)21-2/h3-4,7,15-17H,5-6,8H2,1-2H3
InChIKey
VICTVCKLBUXQBS-UHFFFAOYSA-N
Compound name
methyl 3-(2-hydroxyethyl)-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09363 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.100906 172.7
[M+Na]+ 349.082848 181.3
[M-H]- 325.086354 174.0
[M+NH4]+ 344.127453 187.5
[M+K]+ 365.056788 176.9
[M+H-H2O]+ 309.090890 166.9
[M+HCOO]- 371.091831 188.0
[M+CH3COO]- 385.107481 202.3
[M+Na-2H]- 347.068296 175.3
[M]+ 326.09308142 178.8
[M]- 326.09417858 178.8
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.