CID 4476954

3-amino-4-{3-[2-(2-propoxy-ethoxy)-ethoxy]-propylamino}-cyclobut-3-ene-1,2-dione

Structural Information

Molecular Formula
C14H24N2O5
SMILES
CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N
InChI
InChI=1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3
InChIKey
ZUVPNXOKAPTNLU-UHFFFAOYSA-N
Compound name
3-amino-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

300.16852 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17580 169.3
[M+Na]+ 323.15774 173.3
[M-H]- 299.16124 171.8
[M+NH4]+ 318.20234 177.2
[M+K]+ 339.13168 175.2
[M+H-H2O]+ 283.16578 155.5
[M+HCOO]- 345.16672 193.7
[M+CH3COO]- 359.18237 212.5
[M+Na-2H]- 321.14319 170.7
[M]+ 300.16797 185.6
[M]- 300.16907 185.6
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

patents stripe