CID 379297

Nsc663854

Structural Information

Molecular Formula
C22H36N2
SMILES
C1CCCN(CC1)CCNCC(C2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C22H36N2/c1-2-10-17-24(16-9-1)18-15-23-19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3,5-6,11-12,21-23H,1-2,4,7-10,13-19H2
InChIKey
WBVPCUCDHWCFHA-UHFFFAOYSA-N
Compound name
N-[2-(azepan-1-yl)ethyl]-2-cyclohexyl-2-phenylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.28784 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.29512 183.0
[M+Na]+ 351.27706 179.1
[M-H]- 327.28056 188.4
[M+NH4]+ 346.32166 192.8
[M+K]+ 367.25100 178.5
[M+H-H2O]+ 311.28510 172.9
[M+HCOO]- 373.28604 195.7
[M+CH3COO]- 387.30169 188.6
[M+Na-2H]- 349.26251 182.1
[M]+ 328.28729 170.2
[M]- 328.28839 170.2
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.