CID 260008

80840-09-1

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₄

SMILES

C1=CC=C2C(=C1)N=CC(=N2)C(C(C(CO)O)O)O

InChI

InChI=1S/C12H14N2O4/c15-6-10(16)12(18)11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10-12,15-18H,6H2

InChIKey

JNOHSLKLTQNYAD-UHFFFAOYSA-N

Compound name

1-quinoxalin-2-ylbutane-1,2,3,4-tetrol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1
Patents: 250.09535 Da
Monoisotopic Mass: -1.5
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]+	251.102626	154.6
[M+Na]+	273.084568	160.0
[M-H]-	249.088074	150.9
[M+NH4]+	268.129173	166.8
[M+K]+	289.058508	156.8
[M+H-H2O]+	233.092610	147.5
[M+HCOO]-	295.093551	167.1
[M+CH3COO]-	309.109201	185.7
[M+Na-2H]-	271.070016	158.5
[M]+	250.09480142	152.3
[M]-	250.09589858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe