CID 501207

Schembl11181663

Structural Information

Molecular Formula
C15H16N2O5S
SMILES
CC1=C([N+](=CC=C1)[O-])S(=O)(=O)C(C)C2=C(C(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C15H16N2O5S/c1-10-6-5-9-16(18)15(10)23(21,22)12(3)13-7-4-8-14(11(13)2)17(19)20/h4-9,12H,1-3H3
InChIKey
CYAQMXYNPPTVIO-UHFFFAOYSA-N
Compound name
3-methyl-2-[1-(2-methyl-3-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.078 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08528 175.7
[M+Na]+ 359.06722 181.9
[M-H]- 335.07072 180.4
[M+NH4]+ 354.11182 186.0
[M+K]+ 375.04116 168.8
[M+H-H2O]+ 319.07526 176.6
[M+HCOO]- 381.07620 190.7
[M+CH3COO]- 395.09185 193.7
[M+Na-2H]- 357.05267 181.4
[M]+ 336.07745 174.1
[M]- 336.07855 174.1
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

patents stripe