CID 501210

2-(2,5-dimethyl-benzylsulfanyl)-3-methoxy-pyridine, 1-oxide

Structural Information

Molecular Formula
C15H17NO2S
SMILES
CC1=CC(=C(C=C1)C)CSC2=C(C=CC=[N+]2[O-])OC
InChI
InChI=1S/C15H17NO2S/c1-11-6-7-12(2)13(9-11)10-19-15-14(18-3)5-4-8-16(15)17/h4-9H,10H2,1-3H3
InChIKey
BPHDWBMXCLOFMM-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxy-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.098 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 161.4
[M+Na]+ 298.08722 170.2
[M-H]- 274.09072 166.3
[M+NH4]+ 293.13182 176.4
[M+K]+ 314.06116 160.6
[M+H-H2O]+ 258.09526 158.4
[M+HCOO]- 320.09620 178.4
[M+CH3COO]- 334.11185 190.4
[M+Na-2H]- 296.07267 164.5
[M]+ 275.09745 163.6
[M]- 275.09855 163.6
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.