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

7
Patents

319.1242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.131476 172.7
[M+Na]+ 342.113418 180.8
[M-H]- 318.116924 177.5
[M+NH4]+ 337.158023 185.6
[M+K]+ 358.087358 171.1
[M+H-H2O]+ 302.121460 169.8
[M+HCOO]- 364.122401 186.9
[M+CH3COO]- 378.138051 197.6
[M+Na-2H]- 340.098866 175.3
[M]+ 319.12365142 174.3
[M]- 319.12474858 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