CID 2748772

94158-08-4

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₃

SMILES

CCOC(=O)C1=NNN(C1=O)CC2=CC=CC=C2

InChI

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

InChIKey

YEIOKZIFKHUIRZ-UHFFFAOYSA-N

Compound name

ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 247.09569 Da
Monoisotopic Mass: 2.1
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	153.7
[M+Na]+	270.084908	162.5
[M-H]-	246.088414	155.6
[M+NH4]+	265.129513	167.9
[M+K]+	286.058848	158.9
[M+H-H2O]+	230.092950	144.8
[M+HCOO]-	292.093891	174.0
[M+CH3COO]-	306.109541	188.6
[M+Na-2H]-	268.070356	157.1
[M]+	247.09514142	155.4
[M]-	247.09623858	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe