CID 501119

2-(2-methyl-5-nitro-phenylmethanesulfonyl)-pyridine, 1-oxide

Structural Information

Molecular Formula
C13H12N2O5S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C13H12N2O5S/c1-10-5-6-12(15(17)18)8-11(10)9-21(19,20)13-4-2-3-7-14(13)16/h2-8H,9H2,1H3
InChIKey
JIALOUQGVPJCCE-UHFFFAOYSA-N
Compound name
2-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0467 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05398 168.7
[M+Na]+ 331.03592 175.3
[M-H]- 307.03942 173.5
[M+NH4]+ 326.08052 180.0
[M+K]+ 347.00986 162.1
[M+H-H2O]+ 291.04396 169.6
[M+HCOO]- 353.04490 185.5
[M+CH3COO]- 367.06055 186.2
[M+Na-2H]- 329.02137 176.7
[M]+ 308.04615 166.7
[M]- 308.04725 166.7
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.