CID 501170

2-[bromo-(2,5-dimethylphenyl)methyl]sulfonyl-1-oxido-pyridin-1-ium

Structural Information

Molecular Formula
C14H14BrNO3S
SMILES
CC1=CC(=C(C=C1)C)C(S(=O)(=O)C2=CC=CC=[N+]2[O-])Br
InChI
InChI=1S/C14H14BrNO3S/c1-10-6-7-11(2)12(9-10)14(15)20(18,19)13-5-3-4-8-16(13)17/h3-9,14H,1-2H3
InChIKey
GVNOWSKUBJYHHF-UHFFFAOYSA-N
Compound name
2-[bromo-(2,5-dimethylphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.9878 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.99508 163.1
[M+Na]+ 377.97702 174.8
[M-H]- 353.98052 170.7
[M+NH4]+ 373.02162 178.5
[M+K]+ 393.95096 157.8
[M+H-H2O]+ 337.98506 166.8
[M+HCOO]- 399.98600 176.7
[M+CH3COO]- 414.00165 196.9
[M+Na-2H]- 375.96247 169.5
[M]+ 354.98725 182.8
[M]- 354.98835 182.8
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.