CID 15135155

93803-27-1

Structural Information

Molecular Formula
C9H12NO4S
SMILES
C1=CC(=C[N+](=C1)CCCS(=O)(=O)O)C=O
InChI
InChI=1S/C9H11NO4S/c11-8-9-3-1-4-10(7-9)5-2-6-15(12,13)14/h1,3-4,7-8H,2,5-6H2/p+1
InChIKey
SOPYNQPQCZIJCQ-UHFFFAOYSA-O
Compound name
3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

230.0487 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.055976 146.6
[M+Na]+ 253.037918 155.2
[M-H]- 229.041424 148.3
[M+NH4]+ 248.082523 162.8
[M+K]+ 269.011858 146.3
[M+H-H2O]+ 213.045960 143.2
[M+HCOO]- 275.046901 162.7
[M+CH3COO]- 289.062551 175.1
[M+Na-2H]- 251.023366 153.8
[M]+ 230.04815142 149.0
[M]- 230.04924858 149.0
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