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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.02773 183.6
[M+Na]+ 457.00967 191.9
[M-H]- 433.01317 191.9
[M+NH4]+ 452.05427 200.0
[M+K]+ 472.98361 178.0
[M+H-H2O]+ 417.01771 189.6
[M+HCOO]- 479.01865 197.7
[M+CH3COO]- 493.03430 229.3
[M+Na-2H]- 454.99512 187.9
[M]+ 434.01990 221.3
[M]- 434.02100 221.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.