CID 16440

2110-44-3

Structural Information

Molecular Formula
C21H32NO
SMILES
CC[N+](C)(CC)CC#CC(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C21H32NO/c1-4-22(3,5-2)18-12-17-21(23,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6,8-9,13-14,20,23H,4-5,7,10-11,15-16,18H2,1-3H3/q+1
InChIKey
TZPUGFPDDADIBK-UHFFFAOYSA-N
Compound name
(4-cyclohexyl-4-hydroxy-4-phenylbut-2-ynyl)-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.24838 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25566 186.6
[M+Na]+ 337.23760 190.8
[M-H]- 313.24110 189.5
[M+NH4]+ 332.28220 198.7
[M+K]+ 353.21154 179.2
[M+H-H2O]+ 297.24564 175.9
[M+HCOO]- 359.24658 196.9
[M+CH3COO]- 373.26223 208.1
[M+Na-2H]- 335.22305 190.4
[M]+ 314.24783 176.1
[M]- 314.24893 176.1
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.