CID 199361

4069-27-6

Structural Information

Molecular Formula
C21H31NO
SMILES
CCN(CC)CCC#CC(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C21H31NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,23H,3-4,6,9-10,12,15-16,18H2,1-2H3
InChIKey
DDVUZUDVWMZRBI-UHFFFAOYSA-N
Compound name
1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

313.24057 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.24785 183.1
[M+Na]+ 336.22979 186.9
[M-H]- 312.23329 185.5
[M+NH4]+ 331.27439 195.1
[M+K]+ 352.20373 180.3
[M+H-H2O]+ 296.23783 169.3
[M+HCOO]- 358.23877 194.4
[M+CH3COO]- 372.25442 214.4
[M+Na-2H]- 334.21524 183.2
[M]+ 313.24002 174.0
[M]- 313.24112 174.0
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

No patent data available for this compound.