CID 4319062

Diethyl 1-(benzotriazolylimino)malonate

Structural Information

Molecular Formula

C₁₃H₁₄N₄O₄

SMILES

CCOC(=O)C(=NN1C2=CC=CC=C2N=N1)C(=O)OCC

InChI

InChI=1S/C13H14N4O4/c1-3-20-12(18)11(13(19)21-4-2)15-17-10-8-6-5-7-9(10)14-16-17/h5-8H,3-4H2,1-2H3

InChIKey

HQLKNISWSLQKRF-UHFFFAOYSA-N

Compound name

diethyl 2-(benzotriazol-1-ylimino)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 290.1015 Da
Monoisotopic Mass: 2.5
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]+	291.108776	163.4
[M+Na]+	313.090718	171.5
[M-H]-	289.094224	165.8
[M+NH4]+	308.135323	177.8
[M+K]+	329.064658	170.3
[M+H-H2O]+	273.098760	154.3
[M+HCOO]-	335.099701	185.7
[M+CH3COO]-	349.115351	203.5
[M+Na-2H]-	311.076166	168.1
[M]+	290.10095142	170.2
[M]-	290.10204858	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe