CID 20299

Tridihexethyl

Structural Information

Molecular Formula
C21H36NO
SMILES
CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
InChIKey
NPRHVSBSZMAEIN-UHFFFAOYSA-N
Compound name
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

24
References

3266
Patents

318.2797 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.28698 181.1
[M+Na]+ 341.26892 181.3
[M-H]- 317.27242 185.6
[M+NH4]+ 336.31352 194.6
[M+K]+ 357.24286 172.1
[M+H-H2O]+ 301.27696 176.1
[M+HCOO]- 363.27790 196.3
[M+CH3COO]- 377.29355 205.2
[M+Na-2H]- 339.25437 186.9
[M]+ 318.27915 176.4
[M]- 318.28025 176.4
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

patents stripe