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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.20195 172.2
[M+Na]+ 314.18389 176.2
[M-H]- 290.18739 179.0
[M+NH4]+ 309.22849 188.8
[M+K]+ 330.15783 176.1
[M+H-H2O]+ 274.19193 163.2
[M+HCOO]- 336.19287 200.8
[M+CH3COO]- 350.20852 218.9
[M+Na-2H]- 312.16934 175.8
[M]+ 291.19412 178.5
[M]- 291.19522 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.