CID 501095

2-(2-methoxy-5-methyl-benzylsulfanyl)-pyridine, 1-oxide

Structural Information

Molecular Formula
C14H15NO2S
SMILES
CC1=CC(=C(C=C1)OC)CSC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H15NO2S/c1-11-6-7-13(17-2)12(9-11)10-18-14-5-3-4-8-15(14)16/h3-9H,10H2,1-2H3
InChIKey
ZPVRBCYFPKYARE-UHFFFAOYSA-N
Compound name
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.08234 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08962 157.1
[M+Na]+ 284.07156 165.6
[M-H]- 260.07506 161.8
[M+NH4]+ 279.11616 172.4
[M+K]+ 300.04550 156.2
[M+H-H2O]+ 244.07960 154.1
[M+HCOO]- 306.08054 174.6
[M+CH3COO]- 320.09619 186.3
[M+Na-2H]- 282.05701 161.4
[M]+ 261.08179 158.6
[M]- 261.08289 158.6
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.