CID 201427

Aminohexane

Structural Information

Molecular Formula
C18H27NO2
SMILES
CCC1(CCCCC1CN(C)C)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H27NO2/c1-4-18(13-9-8-12-16(18)14-19(2)3)21-17(20)15-10-6-5-7-11-15/h5-7,10-11,16H,4,8-9,12-14H2,1-3H3
InChIKey
XMIJRFQYCUBWFZ-UHFFFAOYSA-N
Compound name
[2-[(dimethylamino)methyl]-1-ethylcyclohexyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

470
Patents

289.2042 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.211476 171.6
[M+Na]+ 312.193418 174.5
[M-H]- 288.196924 178.2
[M+NH4]+ 307.238023 189.0
[M+K]+ 328.167358 173.0
[M+H-H2O]+ 272.201460 163.7
[M+HCOO]- 334.202401 191.4
[M+CH3COO]- 348.218051 207.4
[M+Na-2H]- 310.178866 173.3
[M]+ 289.20365142 170.4
[M]- 289.20474858 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

literature stripe

Patent stripe

patents stripe