CID 490690

Chembl128114

Structural Information

Molecular Formula
C16H34N4
SMILES
CCNCCCCNCC#CCNCCCCNCC
InChI
InChI=1S/C16H34N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-8,11-16H2,1-2H3
InChIKey
MLDXGZMIODIZGW-UHFFFAOYSA-N
Compound name
N-ethyl-N'-[4-[4-(ethylamino)butylamino]but-2-ynyl]butane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

282.27835 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.28563 167.8
[M+Na]+ 305.26757 170.1
[M-H]- 281.27107 165.4
[M+NH4]+ 300.31217 180.8
[M+K]+ 321.24151 167.3
[M+H-H2O]+ 265.27561 154.1
[M+HCOO]- 327.27655 186.5
[M+CH3COO]- 341.29220 218.9
[M+Na-2H]- 303.25302 170.3
[M]+ 282.27780 163.4
[M]- 282.27890 163.4
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.