CID 6476689

Chembl441478

Structural Information

Molecular Formula
C16H36N4
SMILES
CCNCCCCNCCCCNC/C=C\CNCC
InChI
InChI=1S/C16H36N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h5,7,17-20H,3-4,6,8-16H2,1-2H3/b7-5-
InChIKey
VTDFRAAMMVKEDF-ALCCZGGFSA-N
Compound name
N-ethyl-N'-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butyl]butane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

284.294 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.30128 173.8
[M+Na]+ 307.28322 173.6
[M-H]- 283.28672 171.9
[M+NH4]+ 302.32782 188.3
[M+K]+ 323.25716 170.3
[M+H-H2O]+ 267.29126 165.4
[M+HCOO]- 329.29220 198.4
[M+CH3COO]- 343.30785 215.8
[M+Na-2H]- 305.26867 176.8
[M]+ 284.29345 174.8
[M]- 284.29455 174.8
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