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 157.8
[M+Na]+ 281.06585 166.0
[M-H]- 257.06935 161.5
[M+NH4]+ 276.11045 171.5
[M+K]+ 297.03979 156.3
[M+H-H2O]+ 241.07389 152.8
[M+HCOO]- 303.07483 177.6
[M+CH3COO]- 317.09048 183.4
[M+Na-2H]- 279.05130 164.0
[M]+ 258.07608 157.2
[M]- 258.07718 157.2
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.