CID 40367

52400-80-3

Structural Information

Molecular Formula

C₁₆H₂₄Br₂N₂O₂

SMILES

CCN(CC)CCNCCC1(OC2=CC(=C(C=C2O1)Br)Br)C

InChI

InChI=1S/C16H24Br2N2O2/c1-4-20(5-2)9-8-19-7-6-16(3)21-14-10-12(17)13(18)11-15(14)22-16/h10-11,19H,4-9H2,1-3H3

InChIKey

WBMFMIHWFCMPOR-UHFFFAOYSA-N

Compound name

N-[2-(5,6-dibromo-2-methyl-1,3-benzodioxol-2-yl)ethyl]-N',N'-diethylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 434.02045 Da
Monoisotopic Mass: 4.1
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]+	435.027726	183.6
[M+Na]+	457.009668	191.9
[M-H]-	433.013174	191.9
[M+NH4]+	452.054273	200.0
[M+K]+	472.983608	178.0
[M+H-H2O]+	417.017710	189.6
[M+HCOO]-	479.018651	197.7
[M+CH3COO]-	493.034301	229.3
[M+Na-2H]-	454.995116	187.9
[M]+	434.01990142	221.3
[M]-	434.02099858	221.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.