CID 6479514

Chembl39091

Structural Information

Molecular Formula
C21H25N
SMILES
CCC(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C21H25N/c1-4-18(2)11-6-5-9-16-22(3)17-20-14-10-13-19-12-7-8-15-21(19)20/h5,7-10,12-15,18H,4,16-17H2,1-3H3/b9-5+
InChIKey
VHCRHWGDANUSED-WEVVVXLNSA-N
Compound name
(E)-N,6-dimethyl-N-(naphthalen-1-ylmethyl)oct-2-en-4-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.1987 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.20598 177.9
[M+Na]+ 314.18792 185.5
[M-H]- 290.19142 180.5
[M+NH4]+ 309.23252 192.9
[M+K]+ 330.16186 177.6
[M+H-H2O]+ 274.19596 164.3
[M+HCOO]- 336.19690 193.3
[M+CH3COO]- 350.21255 215.6
[M+Na-2H]- 312.17337 179.1
[M]+ 291.19815 173.6
[M]- 291.19925 173.6
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.