CID 501198

Schembl5953688

Structural Information

Molecular Formula
C17H21NO3S
SMILES
CCC(C1=C(C=CC(=C1)C)C)S(=O)(=O)C2=C(C=CC=[N+]2[O-])C
InChI
InChI=1S/C17H21NO3S/c1-5-16(15-11-12(2)8-9-13(15)3)22(20,21)17-14(4)7-6-10-18(17)19/h6-11,16H,5H2,1-4H3
InChIKey
QYINIPJUNYRKOL-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)propylsulfonyl]-3-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

319.1242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13148 172.7
[M+Na]+ 342.11342 180.8
[M-H]- 318.11692 177.5
[M+NH4]+ 337.15802 185.6
[M+K]+ 358.08736 171.1
[M+H-H2O]+ 302.12146 169.8
[M+HCOO]- 364.12240 186.9
[M+CH3COO]- 378.13805 197.6
[M+Na-2H]- 340.09887 175.3
[M]+ 319.12365 174.3
[M]- 319.12475 174.3
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