CID 3018699

Lqrrpewqjgkfjx-uhfffaoysa-n

Structural Information

Molecular Formula

C₂₃H₂₂N₄O₅

SMILES

CCCCN1C(=C(C(=C(C1=O)N=NC2=CC=C(C=C2)C(=O)OCC3=CC=CO3)C)C#N)O

InChI

InChI=1S/C23H22N4O5/c1-3-4-11-27-21(28)19(13-24)15(2)20(22(27)29)26-25-17-9-7-16(8-10-17)23(30)32-14-18-6-5-12-31-18/h5-10,12,28H,3-4,11,14H2,1-2H3

InChIKey

LQRRPEWQJGKFJX-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl 4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 434.15903 Da
Monoisotopic Mass: 3.8
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]+	435.166306	206.6
[M+Na]+	457.148248	215.9
[M-H]-	433.151754	214.6
[M+NH4]+	452.192853	213.7
[M+K]+	473.122188	211.6
[M+H-H2O]+	417.156290	189.0
[M+HCOO]-	479.157231	226.9
[M+CH3COO]-	493.172881	242.8
[M+Na-2H]-	455.133696	205.5
[M]+	434.15848142	208.0
[M]-	434.15957858	208.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.