CID 501209

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

Structural Information

Molecular Formula
C15H17NO3S
SMILES
CC1=CC(=C(C=C1)C)CS(=O)C2=C(C=CC=[N+]2[O-])OC
InChI
InChI=1S/C15H17NO3S/c1-11-6-7-12(2)13(9-11)10-20(18)15-14(19-3)5-4-8-16(15)17/h4-9H,10H2,1-3H3
InChIKey
PTSGCEMJBQCTBH-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfinyl]-3-methoxy-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.09293 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10021 164.2
[M+Na]+ 314.08215 172.7
[M-H]- 290.08565 169.1
[M+NH4]+ 309.12675 178.3
[M+K]+ 330.05609 163.5
[M+H-H2O]+ 274.09019 161.1
[M+HCOO]- 336.09113 180.5
[M+CH3COO]- 350.10678 192.2
[M+Na-2H]- 312.06760 166.5
[M]+ 291.09238 166.4
[M]- 291.09348 166.4
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.