CID 414139

Nsc 55508

Structural Information

Molecular Formula
C13H12NO3
SMILES
C1=CC=[N+](C=C1)CC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C13H11NO3/c15-11-5-4-10(8-12(11)16)13(17)9-14-6-2-1-3-7-14/h1-8H,9H2,(H-,15,16,17)/p+1
InChIKey
WHVFPQYXJQZEFV-UHFFFAOYSA-O
Compound name
1-(3,4-dihydroxyphenyl)-2-pyridin-1-ium-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.08171 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.08899 151.5
[M+Na]+ 253.07093 159.1
[M-H]- 229.07443 154.9
[M+NH4]+ 248.11553 166.2
[M+K]+ 269.04487 149.6
[M+H-H2O]+ 213.07897 146.7
[M+HCOO]- 275.07991 171.3
[M+CH3COO]- 289.09556 178.0
[M+Na-2H]- 251.05638 158.8
[M]+ 230.08116 149.4
[M]- 230.08226 149.4
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.