CID 108685

2,3,3-trimethyl-5-(phenylsulfonyl)-3h-indole

Structural Information

Molecular Formula
C17H17NO2S
SMILES
CC1=NC2=C(C1(C)C)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H17NO2S/c1-12-17(2,3)15-11-14(9-10-16(15)18-12)21(19,20)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKey
XMZRGAIXGAXJBU-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-2,3,3-trimethylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

299.098 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10528 168.2
[M+Na]+ 322.08722 182.7
[M+NH4]+ 317.13182 178.4
[M+K]+ 338.06116 173.2
[M-H]- 298.09072 171.8
[M+Na-2H]- 320.07267 177.4
[M]+ 299.09745 172.2
[M]- 299.09855 172.2
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

patents stripe