CID 6454741

Pyridinium, 3-carboxy-1-(formylhydroxymethylphenyl)-, chloride

Structural Information

Molecular Formula
C14H12NO4
SMILES
C1=CC(=C(C(=C1)[N+]2=CC=CC(=C2)C(=O)O)CO)C=O
InChI
InChI=1S/C14H11NO4/c16-8-11-3-1-5-13(12(11)9-17)15-6-2-4-10(7-15)14(18)19/h1-8,17H,9H2/p+1
InChIKey
KGSXFRUWNLBXCH-UHFFFAOYSA-O
Compound name
1-[3-formyl-2-(hydroxymethyl)phenyl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.07663 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08391 155.2
[M+Na]+ 281.06585 170.9
[M+NH4]+ 276.11045 162.6
[M+K]+ 297.03979 165.9
[M-H]- 257.06935 158.7
[M+Na-2H]- 279.05130 163.3
[M]+ 258.07608 158.7
[M]- 258.07718 158.7
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.