CID 501152

2-[1-(2,5-dimethyl-phenyl)-dodecane-1-sulfonyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C25H37NO3S
SMILES
CCCCCCCCCCCC(C1=C(C=CC(=C1)C)C)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C25H37NO3S/c1-4-5-6-7-8-9-10-11-12-15-24(23-20-21(2)17-18-22(23)3)30(28,29)25-16-13-14-19-26(25)27/h13-14,16-20,24H,4-12,15H2,1-3H3
InChIKey
FVYMCTFOERPSNK-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)dodecylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.24942 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.25670 210.0
[M+Na]+ 454.23864 213.5
[M-H]- 430.24214 212.8
[M+NH4]+ 449.28324 217.9
[M+K]+ 470.21258 202.0
[M+H-H2O]+ 414.24668 205.1
[M+HCOO]- 476.24762 221.5
[M+CH3COO]- 490.26327 220.1
[M+Na-2H]- 452.22409 209.2
[M]+ 431.24887 213.8
[M]- 431.24997 213.8
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.