CID 501084

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

Structural Information

Molecular Formula
C16H19NO3S
SMILES
CC(C)(C)C1=CC=C(C=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C16H19NO3S/c1-16(2,3)14-9-7-13(8-10-14)12-21(19,20)15-6-4-5-11-17(15)18/h4-11H,12H2,1-3H3
InChIKey
XEFTWAGXPMKWKT-UHFFFAOYSA-N
Compound name
2-[(4-tert-butylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.10855 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11583 170.5
[M+Na]+ 328.09777 178.1
[M-H]- 304.10127 175.1
[M+NH4]+ 323.14237 183.7
[M+K]+ 344.07171 168.6
[M+H-H2O]+ 288.10581 167.8
[M+HCOO]- 350.10675 184.7
[M+CH3COO]- 364.12240 191.3
[M+Na-2H]- 326.08322 177.0
[M]+ 305.10800 170.9
[M]- 305.10910 170.9
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.