CID 501176

2-(1-chloro-1-phenyl-ethanesulfonyl)-pyridine, 1-oxide

Structural Information

Molecular Formula
C13H12ClNO3S
SMILES
CC(C1=CC=CC=C1)(S(=O)(=O)C2=CC=CC=[N+]2[O-])Cl
InChI
InChI=1S/C13H12ClNO3S/c1-13(14,11-7-3-2-4-8-11)19(17,18)12-9-5-6-10-15(12)16/h2-10H,1H3
InChIKey
CQSZYUJBEJODNC-UHFFFAOYSA-N
Compound name
2-(1-chloro-1-phenylethyl)sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.02264 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02992 163.7
[M+Na]+ 320.01186 172.0
[M-H]- 296.01536 168.3
[M+NH4]+ 315.05646 177.6
[M+K]+ 335.98580 161.9
[M+H-H2O]+ 280.01990 162.0
[M+HCOO]- 342.02084 174.3
[M+CH3COO]- 356.03649 185.6
[M+Na-2H]- 317.99731 171.7
[M]+ 297.02209 164.8
[M]- 297.02319 164.8
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.