CID 501214

4-tert-butyl-2-(4-methoxy-phenylmethanesulfonyl)-pyridine 1-oxide

Structural Information

Molecular Formula
C17H21NO4S
SMILES
CC(C)(C)C1=CC(=[N+](C=C1)[O-])S(=O)(=O)CC2=CC=C(C=C2)OC
InChI
InChI=1S/C17H21NO4S/c1-17(2,3)14-9-10-18(19)16(11-14)23(20,21)12-13-5-7-15(22-4)8-6-13/h5-11H,12H2,1-4H3
InChIKey
WBRVTMVHQYIHSX-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.11914 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12642 178.3
[M+Na]+ 358.10836 186.0
[M-H]- 334.11186 183.1
[M+NH4]+ 353.15296 190.4
[M+K]+ 374.08230 176.9
[M+H-H2O]+ 318.11640 175.3
[M+HCOO]- 380.11734 192.3
[M+CH3COO]- 394.13299 197.4
[M+Na-2H]- 356.09381 184.1
[M]+ 335.11859 180.8
[M]- 335.11969 180.8
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.