CID 103915

2-methyl-1-(3-sulphonatopropyl)quinolinium

Structural Information

Molecular Formula
C13H16NO3S
SMILES
CC1=[N+](C2=CC=CC=C2C=C1)CCCS(=O)(=O)O
InChI
InChI=1S/C13H15NO3S/c1-11-7-8-12-5-2-3-6-13(12)14(11)9-4-10-18(15,16)17/h2-3,5-8H,4,9-10H2,1H3/p+1
InChIKey
XOQBXKBUTMRNQS-UHFFFAOYSA-O
Compound name
3-(2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

5
Patents

266.08508 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.092356 157.5
[M+Na]+ 289.074298 166.5
[M-H]- 265.077804 160.1
[M+NH4]+ 284.118903 173.7
[M+K]+ 305.048238 156.4
[M+H-H2O]+ 249.082340 153.9
[M+HCOO]- 311.083281 171.9
[M+CH3COO]- 325.098931 184.8
[M+Na-2H]- 287.059746 165.6
[M]+ 266.08453142 160.2
[M]- 266.08562858 160.2
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