CID 117067

2-methyl-1-(4-sulfobutyl)quinolinium hydroxide, inner salt

Structural Information

Molecular Formula
C14H18NO3S
SMILES
CC1=[N+](C2=CC=CC=C2C=C1)CCCCS(=O)(=O)O
InChI
InChI=1S/C14H17NO3S/c1-12-8-9-13-6-2-3-7-14(13)15(12)10-4-5-11-19(16,17)18/h2-3,6-9H,4-5,10-11H2,1H3/p+1
InChIKey
JUWSQOREGFYALX-UHFFFAOYSA-O
Compound name
4-(2-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

280.10074 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10802 162.1
[M+Na]+ 303.08996 170.6
[M-H]- 279.09346 164.4
[M+NH4]+ 298.13456 177.7
[M+K]+ 319.06390 160.3
[M+H-H2O]+ 263.09800 158.3
[M+HCOO]- 325.09894 176.1
[M+CH3COO]- 339.11459 187.8
[M+Na-2H]- 301.07541 169.7
[M]+ 280.10019 165.1
[M]- 280.10129 165.1
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