CID 47716

Bk-62

Structural Information

Molecular Formula
C24H40N2O3
SMILES
CCCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCCC2
InChI
InChI=1S/C24H40N2O3/c1-2-3-4-5-8-13-20-28-23-16-10-9-15-22(23)25-24(27)29-21-14-19-26-17-11-6-7-12-18-26/h9-10,15-16H,2-8,11-14,17-21H2,1H3,(H,25,27)
InChIKey
KDSHWSKBTIIBKZ-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)propyl N-(2-octoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.3039 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.31118 200.7
[M+Na]+ 427.29312 198.5
[M-H]- 403.29662 204.0
[M+NH4]+ 422.33772 208.5
[M+K]+ 443.26706 199.6
[M+H-H2O]+ 387.30116 190.5
[M+HCOO]- 449.30210 216.4
[M+CH3COO]- 463.31775 225.4
[M+Na-2H]- 425.27857 199.0
[M]+ 404.30335 198.7
[M]- 404.30445 198.7
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.