CID 177843210

Dtxsid101369317

Structural Information

Molecular Formula
C15H16NO7S
SMILES
C1=CC(=C[N+](=C1)CC(COC2=CC=C(C=C2)S(=O)(=O)O)O)C(=O)O
InChI
InChI=1S/C15H15NO7S/c17-12(9-16-7-1-2-11(8-16)15(18)19)10-23-13-3-5-14(6-4-13)24(20,21)22/h1-8,12,17H,9-10H2,(H-,18,19,20,21,22)/p+1
InChIKey
UCPPFKIUZRKNQM-UHFFFAOYSA-O
Compound name
1-[2-hydroxy-3-(4-sulfophenoxy)propyl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

354.06476 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.07204 176.5
[M+Na]+ 377.05398 181.7
[M-H]- 353.05748 178.2
[M+NH4]+ 372.09858 185.2
[M+K]+ 393.02792 172.5
[M+H-H2O]+ 337.06202 171.4
[M+HCOO]- 399.06296 187.5
[M+CH3COO]- 413.07861 193.6
[M+Na-2H]- 375.03943 181.0
[M]+ 354.06421 178.1
[M]- 354.06531 178.1
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

No patent data available for this compound.