CID 501169

2-[7-bromo-1-(2,5-dimethyl-phenyl)-heptane-1-sulfonyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C20H26BrNO3S
SMILES
CC1=CC(=C(C=C1)C)C(CCCCCCBr)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C20H26BrNO3S/c1-16-11-12-17(2)18(15-16)19(9-5-3-4-7-13-21)26(24,25)20-10-6-8-14-22(20)23/h6,8,10-12,14-15,19H,3-5,7,9,13H2,1-2H3
InChIKey
FULGAPQFPAPCLZ-UHFFFAOYSA-N
Compound name
2-[7-bromo-1-(2,5-dimethylphenyl)heptyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.08167 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.08895 190.5
[M+Na]+ 462.07089 199.5
[M-H]- 438.07439 196.9
[M+NH4]+ 457.11549 202.6
[M+K]+ 478.04483 181.3
[M+H-H2O]+ 422.07893 192.9
[M+HCOO]- 484.07987 202.1
[M+CH3COO]- 498.09552 213.5
[M+Na-2H]- 460.05634 194.0
[M]+ 439.08112 212.0
[M]- 439.08222 212.0
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.