CID 55813

88461-80-7

Structural Information

Molecular Formula
C24H30N2O5S
SMILES
CCN(CC)CC1=C(C2=C(N1C)C=CC(=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCC
InChI
InChI=1S/C24H30N2O5S/c1-6-26(7-2)16-22-23(24(27)30-8-3)20-15-18(11-14-21(20)25(22)5)31-32(28,29)19-12-9-17(4)10-13-19/h9-15H,6-8,16H2,1-5H3
InChIKey
HUTXXDVAYFBUGI-UHFFFAOYSA-N
Compound name
ethyl 2-(diethylaminomethyl)-1-methyl-5-(4-methylphenyl)sulfonyloxyindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.18753 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.194806 212.2
[M+Na]+ 481.176748 220.1
[M-H]- 457.180254 220.5
[M+NH4]+ 476.221353 223.5
[M+K]+ 497.150688 216.7
[M+H-H2O]+ 441.184790 203.7
[M+HCOO]- 503.185731 229.0
[M+CH3COO]- 517.201381 237.9
[M+Na-2H]- 479.162196 211.3
[M]+ 458.18698142 224.7
[M]- 458.18807858 224.7
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.