CID 93665

Xinjunan

Structural Information

Molecular Formula
C20H45N3
SMILES
CCCCCCCCNCCNCCNCCCCCCCC
InChI
InChI=1S/C20H45N3/c1-3-5-7-9-11-13-15-21-17-19-23-20-18-22-16-14-12-10-8-6-4-2/h21-23H,3-20H2,1-2H3
InChIKey
OXWFFWJKUNMMSO-UHFFFAOYSA-N
Compound name
N-octyl-N'-[2-(octylamino)ethyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1019
Patents

327.36136 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.368636 190.2
[M+Na]+ 350.350578 188.9
[M-H]- 326.354084 187.5
[M+NH4]+ 345.395183 203.4
[M+K]+ 366.324518 185.0
[M+H-H2O]+ 310.358620 181.6
[M+HCOO]- 372.359561 212.3
[M+CH3COO]- 386.375211 224.2
[M+Na-2H]- 348.336026 190.8
[M]+ 327.36081142 194.3
[M]- 327.36190858 194.3
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