CID 501175

2-[1-(2,5-dimethyl-phenyl)-2-oxiranyl-ethanesulfonyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C17H19NO4S
SMILES
CC1=CC(=C(C=C1)C)C(CC2CO2)S(=O)(=O)C3=CC=CC=[N+]3[O-]
InChI
InChI=1S/C17H19NO4S/c1-12-6-7-13(2)15(9-12)16(10-14-11-22-14)23(20,21)17-5-3-4-8-18(17)19/h3-9,14,16H,10-11H2,1-2H3
InChIKey
GZRSBUSOIFDUOU-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)-2-(oxiran-2-yl)ethyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1035 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11078 167.7
[M+Na]+ 356.09272 176.3
[M-H]- 332.09622 176.4
[M+NH4]+ 351.13732 173.8
[M+K]+ 372.06666 167.9
[M+H-H2O]+ 316.10076 164.0
[M+HCOO]- 378.10170 182.4
[M+CH3COO]- 392.11735 199.9
[M+Na-2H]- 354.07817 172.8
[M]+ 333.10295 171.6
[M]- 333.10405 171.6
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.