CID 201807

(+-)-benzhexol methyl iodide

Structural Information

Molecular Formula
C21H34NO
SMILES
C[N+]1(CCCCC1)CCC(C2CCCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C21H34NO/c1-22(16-9-4-10-17-22)18-15-21(23,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-12,20,23H,3-4,7-10,13-18H2,1H3/q+1
InChIKey
KJIDYKWPPKVICF-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-(1-methylpiperidin-1-ium-1-yl)-1-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.26404 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.27132 182.7
[M+Na]+ 339.25326 181.9
[M-H]- 315.25676 186.8
[M+NH4]+ 334.29786 195.4
[M+K]+ 355.22720 171.5
[M+H-H2O]+ 299.26130 175.8
[M+HCOO]- 361.26224 192.6
[M+CH3COO]- 375.27789 196.5
[M+Na-2H]- 337.23871 186.7
[M]+ 316.26349 171.0
[M]- 316.26459 171.0
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.