CID 501190

81167-91-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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

No literature data available for this compound.

Patent stripe

patents stripe