CID 108684

55203-51-5

Structural Information

Molecular Formula
C19H22NO2S
SMILES
CC[N+]1=C(C(C2=C1C=CC(=C2)S(=O)(=O)C3=CC=CC=C3)(C)C)C
InChI
InChI=1S/C19H22NO2S/c1-5-20-14(2)19(3,4)17-13-16(11-12-18(17)20)23(21,22)15-9-7-6-8-10-15/h6-13H,5H2,1-4H3/q+1
InChIKey
HPMVTNFKTQNABE-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-1-ethyl-2,3,3-trimethylindol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.13712 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14440 178.1
[M+Na]+ 351.12634 189.2
[M-H]- 327.12984 185.9
[M+NH4]+ 346.17094 196.7
[M+K]+ 367.10028 178.3
[M+H-H2O]+ 311.13438 174.4
[M+HCOO]- 373.13532 194.0
[M+CH3COO]- 387.15097 200.9
[M+Na-2H]- 349.11179 183.4
[M]+ 328.13657 182.9
[M]- 328.13767 182.9
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