CID 3045770

3-(6-butyl-7-methyl-6-azabicyclo(3.2.1)oct-1-yl)phenol hydrochloride

Structural Information

Molecular Formula
C18H27NO
SMILES
CCCCN1C(C2(CCCC1C2)C3=CC(=CC=C3)O)C
InChI
InChI=1S/C18H27NO/c1-3-4-11-19-14(2)18(10-6-8-16(19)13-18)15-7-5-9-17(20)12-15/h5,7,9,12,14,16,20H,3-4,6,8,10-11,13H2,1-2H3
InChIKey
XTJBASPHKOZGIB-UHFFFAOYSA-N
Compound name
3-(6-butyl-7-methyl-6-azabicyclo[3.2.1]octan-1-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.20926 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.21654 168.8
[M+Na]+ 296.19848 174.7
[M-H]- 272.20198 171.5
[M+NH4]+ 291.24308 188.7
[M+K]+ 312.17242 169.5
[M+H-H2O]+ 256.20652 161.8
[M+HCOO]- 318.20746 183.8
[M+CH3COO]- 332.22311 199.0
[M+Na-2H]- 294.18393 170.4
[M]+ 273.20871 166.5
[M]- 273.20981 166.5
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.