CID 501213

Schembl7258470

Structural Information

Molecular Formula
C17H21NO3S
SMILES
CC1=CC(=C(C=C1)C)C(C)S(=O)(=O)C2=CC(=CC(=[N+]2[O-])C)C
InChI
InChI=1S/C17H21NO3S/c1-11-6-7-13(3)16(9-11)15(5)22(20,21)17-10-12(2)8-14(4)18(17)19/h6-10,15H,1-5H3
InChIKey
GJRHUWXXCXHXMY-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)ethylsulfonyl]-4,6-dimethyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

319.1242 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13148 171.7
[M+Na]+ 342.11342 180.6
[M-H]- 318.11692 176.9
[M+NH4]+ 337.15802 184.9
[M+K]+ 358.08736 171.0
[M+H-H2O]+ 302.12146 169.0
[M+HCOO]- 364.12240 185.9
[M+CH3COO]- 378.13805 198.7
[M+Na-2H]- 340.09887 173.8
[M]+ 319.12365 173.8
[M]- 319.12475 173.8
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