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]+ 459.19481 212.2
[M+Na]+ 481.17675 220.1
[M-H]- 457.18025 220.5
[M+NH4]+ 476.22135 223.5
[M+K]+ 497.15069 216.7
[M+H-H2O]+ 441.18479 203.7
[M+HCOO]- 503.18573 229.0
[M+CH3COO]- 517.20138 237.9
[M+Na-2H]- 479.16220 211.3
[M]+ 458.18698 224.7
[M]- 458.18808 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.