CID 64864

Benzenepropanoic acid, 4-(3-butyl-3-methyl-1-triazenyl)-, ethyl ester

Structural Information

Molecular Formula

C₁₆H₂₅N₃O₂

SMILES

CCCCN(C)N=NC1=CC=C(C=C1)CCC(=O)OCC

InChI

InChI=1S/C16H25N3O2/c1-4-6-13-19(3)18-17-15-10-7-14(8-11-15)9-12-16(20)21-5-2/h7-8,10-11H,4-6,9,12-13H2,1-3H3

InChIKey

HLPFYIUMBRMITH-UHFFFAOYSA-N

Compound name

ethyl 3-[4-[[butyl(methyl)amino]diazenyl]phenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 291.19467 Da
Monoisotopic Mass: 4.3
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]+	292.201946	172.2
[M+Na]+	314.183888	176.2
[M-H]-	290.187394	179.0
[M+NH4]+	309.228493	188.8
[M+K]+	330.157828	176.1
[M+H-H2O]+	274.191930	163.2
[M+HCOO]-	336.192871	200.8
[M+CH3COO]-	350.208521	218.9
[M+Na-2H]-	312.169336	175.8
[M]+	291.19412142	178.5
[M]-	291.19521858	178.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.