CID 501193

Jpl-71

Structural Information

Molecular Formula
C16H19NO3S
SMILES
CC1=CC(=C(C=C1)C)C(C)S(=O)(=O)C2=C(C=CC=[N+]2[O-])C
InChI
InChI=1S/C16H19NO3S/c1-11-7-8-12(2)15(10-11)14(4)21(19,20)16-13(3)6-5-9-17(16)18/h5-10,14H,1-4H3
InChIKey
HVFPEQUCXFQLBO-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)ethylsulfonyl]-3-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

305.10855 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11583 168.0
[M+Na]+ 328.09777 176.6
[M-H]- 304.10127 173.0
[M+NH4]+ 323.14237 181.5
[M+K]+ 344.07171 167.1
[M+H-H2O]+ 288.10581 165.3
[M+HCOO]- 350.10675 182.6
[M+CH3COO]- 364.12240 194.6
[M+Na-2H]- 326.08322 171.1
[M]+ 305.10800 169.3
[M]- 305.10910 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe