CID 55184919

Ethyl 5-[hydroxy(phenyl)methyl]-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₃

SMILES

CCOC(=O)C1=NNC(=N1)C(C2=CC=CC=C2)O

InChI

InChI=1S/C12H13N3O3/c1-2-18-12(17)11-13-10(14-15-11)9(16)8-6-4-3-5-7-8/h3-7,9,16H,2H2,1H3,(H,13,14,15)

InChIKey

VNEPAABHYGJRHF-UHFFFAOYSA-N

Compound name

ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.09569 Da
Monoisotopic Mass: 1.4
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]+	248.102966	154.6
[M+Na]+	270.084908	161.5
[M-H]-	246.088414	155.0
[M+NH4]+	265.129513	167.8
[M+K]+	286.058848	158.2
[M+H-H2O]+	230.092950	145.8
[M+HCOO]-	292.093891	172.3
[M+CH3COO]-	306.109541	186.6
[M+Na-2H]-	268.070356	157.2
[M]+	247.09514142	154.2
[M]-	247.09623858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.