CID 501085

2-[[4-(2,2-dimethylpropyl)phenyl]methylsulfonyl]-1-oxido-pyridin-1-ium

Structural Information

Molecular Formula
C17H21NO3S
SMILES
CC(C)(C)CC1=CC=C(C=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C17H21NO3S/c1-17(2,3)12-14-7-9-15(10-8-14)13-22(20,21)16-6-4-5-11-18(16)19/h4-11H,12-13H2,1-3H3
InChIKey
DFXOMFPUDMDKJR-UHFFFAOYSA-N
Compound name
2-[[4-(2,2-dimethylpropyl)phenyl]methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13148 175.1
[M+Na]+ 342.11342 182.3
[M-H]- 318.11692 179.5
[M+NH4]+ 337.15802 187.7
[M+K]+ 358.08736 172.6
[M+H-H2O]+ 302.12146 172.1
[M+HCOO]- 364.12240 189.0
[M+CH3COO]- 378.13805 194.3
[M+Na-2H]- 340.09887 181.2
[M]+ 319.12365 175.9
[M]- 319.12475 175.9
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

No patent data available for this compound.