CID 501208

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

Structural Information

Molecular Formula
C15H17NO4S
SMILES
CC1=CC(=C(C=C1)C)CS(=O)(=O)C2=C(C=CC=[N+]2[O-])OC
InChI
InChI=1S/C15H17NO4S/c1-11-6-7-12(2)13(9-11)10-21(18,19)15-14(20-3)5-4-8-16(15)17/h4-9H,10H2,1-3H3
InChIKey
AHGARRLZGMAWOF-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfonyl]-3-methoxy-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.08783 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09511 168.7
[M+Na]+ 330.07705 177.8
[M-H]- 306.08055 173.9
[M+NH4]+ 325.12165 182.1
[M+K]+ 346.05099 168.5
[M+H-H2O]+ 290.08509 165.8
[M+HCOO]- 352.08603 184.8
[M+CH3COO]- 366.10168 192.9
[M+Na-2H]- 328.06250 173.4
[M]+ 307.08728 171.6
[M]- 307.08838 171.6
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.