CID 501177

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

Structural Information

Molecular Formula
C15H16ClNO3S
SMILES
CC1=CC(=C(C=C1)C)C(C)(S(=O)(=O)C2=CC=CC=[N+]2[O-])Cl
InChI
InChI=1S/C15H16ClNO3S/c1-11-7-8-12(2)13(10-11)15(3,16)21(19,20)14-6-4-5-9-17(14)18/h4-10H,1-3H3
InChIKey
SKEZOBGYRLXPGF-UHFFFAOYSA-N
Compound name
2-[1-chloro-1-(2,5-dimethylphenyl)ethyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.05396 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06124 171.8
[M+Na]+ 348.04318 180.8
[M-H]- 324.04668 176.7
[M+NH4]+ 343.08778 185.1
[M+K]+ 364.01712 170.3
[M+H-H2O]+ 308.05122 170.1
[M+HCOO]- 370.05216 181.6
[M+CH3COO]- 384.06781 193.8
[M+Na-2H]- 346.02863 177.7
[M]+ 325.05341 174.4
[M]- 325.05451 174.4
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.