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 168.8
[M+Na]+ 322.08722 180.5
[M-H]- 298.09072 176.5
[M+NH4]+ 317.13182 188.7
[M+K]+ 338.06116 175.3
[M+H-H2O]+ 282.09526 162.6
[M+HCOO]- 344.09620 185.9
[M+CH3COO]- 358.11185 200.7
[M+Na-2H]- 320.07267 173.1
[M]+ 299.09745 174.1
[M]- 299.09855 174.1
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