CID 109881

68239-09-8

Structural Information

Molecular Formula
C13H16NO3S2
SMILES
CSC1=[N+](C2=CC=CC=C2C=C1)CCCS(=O)(=O)O
InChI
InChI=1S/C13H15NO3S2/c1-18-13-8-7-11-5-2-3-6-12(11)14(13)9-4-10-19(15,16)17/h2-3,5-8H,4,9-10H2,1H3/p+1
InChIKey
WMDSVEWSDJCYTK-UHFFFAOYSA-O
Compound name
3-(2-methylsulfanylquinolin-1-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.05716 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06444 161.6
[M+Na]+ 321.04638 170.1
[M-H]- 297.04988 163.4
[M+NH4]+ 316.09098 176.4
[M+K]+ 337.02032 158.7
[M+H-H2O]+ 281.05442 158.1
[M+HCOO]- 343.05536 170.5
[M+CH3COO]- 357.07101 189.5
[M+Na-2H]- 319.03183 168.1
[M]+ 298.05661 164.7
[M]- 298.05771 164.7
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

No patent data available for this compound.