CID 501222

5-chloro-2-(2,5-dimethyl-benzylsulfanyl)-pyridine, 1-oxide

Structural Information

Molecular Formula
C14H14ClNOS
SMILES
CC1=CC(=C(C=C1)C)CSC2=[N+](C=C(C=C2)Cl)[O-]
InChI
InChI=1S/C14H14ClNOS/c1-10-3-4-11(2)12(7-10)9-18-14-6-5-13(15)8-16(14)17/h3-8H,9H2,1-2H3
InChIKey
ZJZUZFQVUAWDPD-UHFFFAOYSA-N
Compound name
5-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.04846 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.05574 159.3
[M+Na]+ 302.03768 169.0
[M-H]- 278.04118 163.9
[M+NH4]+ 297.08228 174.9
[M+K]+ 318.01162 157.8
[M+H-H2O]+ 262.04572 157.5
[M+HCOO]- 324.04666 171.7
[M+CH3COO]- 338.06231 189.2
[M+Na-2H]- 300.02313 162.1
[M]+ 279.04791 161.7
[M]- 279.04901 161.7
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.