CID 3041027

53310-33-1

Structural Information

Molecular Formula
C18H26NO
SMILES
CC(CC[N+]1(CCCCC1)C)(C#CC2=CC=CC=C2)O
InChI
InChI=1S/C18H26NO/c1-18(20,12-11-17-9-5-3-6-10-17)13-16-19(2)14-7-4-8-15-19/h3,5-6,9-10,20H,4,7-8,13-16H2,1-2H3/q+1
InChIKey
LLOQJXLENQOCIM-UHFFFAOYSA-N
Compound name
3-methyl-5-(1-methylpiperidin-1-ium-1-yl)-1-phenylpent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.20145 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.20873 173.1
[M+Na]+ 295.19067 179.5
[M-H]- 271.19417 174.1
[M+NH4]+ 290.23527 187.0
[M+K]+ 311.16461 167.0
[M+H-H2O]+ 255.19871 162.3
[M+HCOO]- 317.19965 182.4
[M+CH3COO]- 331.21530 194.9
[M+Na-2H]- 293.17612 177.9
[M]+ 272.20090 161.9
[M]- 272.20200 161.9
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.