CID 5289159

1-n-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium

Structural Information

Molecular Formula
C16H21N2O2S
SMILES
CC1=CC(=[N+](C(=C1)C)CCC2=CC=C(C=C2)S(=O)(=O)N)C
InChI
InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
InChIKey
UXBCHTZINZNVRG-UHFFFAOYSA-N
Compound name
4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

305.1324 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13968 170.3
[M+Na]+ 328.12162 179.3
[M-H]- 304.12512 176.3
[M+NH4]+ 323.16622 184.2
[M+K]+ 344.09556 168.2
[M+H-H2O]+ 288.12966 165.2
[M+HCOO]- 350.13060 186.7
[M+CH3COO]- 364.14625 199.1
[M+Na-2H]- 326.10707 174.5
[M]+ 305.13185 171.9
[M]- 305.13295 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe