CID 169702

Dimethylol hydroxyethyltriazone

Structural Information

Molecular Formula

C₇H₁₁N₃O₄

SMILES

C(CO)C1=NC(=NC(=O)N1CO)CO

InChI

InChI=1S/C7H11N3O4/c11-2-1-6-8-5(3-12)9-7(14)10(6)4-13/h11-13H,1-4H2

InChIKey

MEOFBWPFVVBHJF-UHFFFAOYSA-N

Compound name

6-(2-hydroxyethyl)-1,4-bis(hydroxymethyl)-1,3,5-triazin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 41
Patents: 201.07495 Da
Monoisotopic Mass: -1.9
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]+	202.082226	141.8
[M+Na]+	224.064168	151.6
[M-H]-	200.067674	138.2
[M+NH4]+	219.108773	155.4
[M+K]+	240.038108	148.4
[M+H-H2O]+	184.072210	134.6
[M+HCOO]-	246.073151	159.5
[M+CH3COO]-	260.088801	177.2
[M+Na-2H]-	222.049616	147.3
[M]+	201.07440142	143.1
[M]-	201.07549858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe