CID 200570

2269-27-4

Structural Information

Molecular Formula
C21H30NO2
SMILES
C[N+]1(CCOCC1)CC#CC(C2CCCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C21H30NO2/c1-22(15-17-24-18-16-22)14-8-13-21(23,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-5,9-10,20,23H,3,6-7,11-12,14-18H2,1H3/q+1
InChIKey
YPZJVOXVIMEDKF-UHFFFAOYSA-N
Compound name
1-cyclohexyl-4-(4-methylmorpholin-4-ium-4-yl)-1-phenylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.22766 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.23494 185.1
[M+Na]+ 351.21688 189.2
[M-H]- 327.22038 187.8
[M+NH4]+ 346.26148 194.9
[M+K]+ 367.19082 176.4
[M+H-H2O]+ 311.22492 172.5
[M+HCOO]- 373.22586 190.1
[M+CH3COO]- 387.24151 202.2
[M+Na-2H]- 349.20233 188.7
[M]+ 328.22711 170.4
[M]- 328.22821 170.4
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.