CID 123937

83907-40-8

Structural Information

Molecular Formula
C13H16NO4S
SMILES
COC1=CC2=C(C=C1)[N+](=CC=C2)CCCS(=O)(=O)O
InChI
InChI=1S/C13H15NO4S/c1-18-12-5-6-13-11(10-12)4-2-7-14(13)8-3-9-19(15,16)17/h2,4-7,10H,3,8-9H2,1H3/p+1
InChIKey
ZVDGOJFPFMINBM-UHFFFAOYSA-O
Compound name
3-(6-methoxyquinolin-1-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

74
References

1605
Patents

282.08002 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08730 161.0
[M+Na]+ 305.06924 169.6
[M-H]- 281.07274 163.4
[M+NH4]+ 300.11384 176.3
[M+K]+ 321.04318 160.1
[M+H-H2O]+ 265.07728 157.1
[M+HCOO]- 327.07822 175.5
[M+CH3COO]- 341.09387 186.9
[M+Na-2H]- 303.05469 169.3
[M]+ 282.07947 165.0
[M]- 282.08057 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe