CID 501206

2-[1-(2-chloro-phenyl)-ethanesulfonyl]-3-methyl-pyridine, 1-oxide

Structural Information

Molecular Formula
C14H14ClNO3S
SMILES
CC1=C([N+](=CC=C1)[O-])S(=O)(=O)C(C)C2=CC=CC=C2Cl
InChI
InChI=1S/C14H14ClNO3S/c1-10-6-5-9-16(17)14(10)20(18,19)11(2)12-7-3-4-8-13(12)15/h3-9,11H,1-2H3
InChIKey
MRJNNYPSQYXPCA-UHFFFAOYSA-N
Compound name
2-[1-(2-chlorophenyl)ethylsulfonyl]-3-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0383 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.04558 165.8
[M+Na]+ 334.02752 174.6
[M-H]- 310.03102 170.6
[M+NH4]+ 329.07212 179.5
[M+K]+ 350.00146 164.3
[M+H-H2O]+ 294.03556 164.1
[M+HCOO]- 356.03650 176.5
[M+CH3COO]- 370.05215 191.1
[M+Na-2H]- 332.01297 169.9
[M]+ 311.03775 168.0
[M]- 311.03885 168.0
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.