CID 192767

Nicotine blue

Structural Information

Molecular Formula

C₁₀H₆N₂O₆

SMILES

C1=C(C(=O)NC(=O)C1=O)C2=C(NC(=O)C(=C2)O)O

InChI

InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13H,(H2,11,15,17)(H,12,16,18)

InChIKey

FAPILHTVXITDRL-UHFFFAOYSA-N

Compound name

5-(2,5-dihydroxy-6-oxo-1H-pyridin-3-yl)pyridine-2,3,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 9
Patents: 250.02258 Da
Monoisotopic Mass: -1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.02986	150.0
[M+Na]+	273.01180	160.4
[M-H]-	249.01530	150.2
[M+NH4]+	268.05640	161.9
[M+K]+	288.98574	155.4
[M+H-H2O]+	233.01984	143.0
[M+HCOO]-	295.02078	165.8
[M+CH3COO]-	309.03643	184.5
[M+Na-2H]-	270.99725	152.1
[M]+	250.02203	146.7
[M]-	250.02313	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe