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
2
Annotation Hits

6
References

4
Patents

266.08508 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09236 157.5
[M+Na]+ 289.07430 166.5
[M-H]- 265.07780 160.1
[M+NH4]+ 284.11890 173.7
[M+K]+ 305.04824 156.4
[M+H-H2O]+ 249.08234 153.9
[M+HCOO]- 311.08328 171.9
[M+CH3COO]- 325.09893 184.8
[M+Na-2H]- 287.05975 165.6
[M]+ 266.08453 160.2
[M]- 266.08563 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