CID 11970739

3-(dibenzylamino)azepan-2-one

Structural Information

Molecular Formula
C20H24N2O
SMILES
C1CCNC(=O)C(C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C20H24N2O/c23-20-19(13-7-8-14-21-20)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H,21,23)
InChIKey
BRAYCQJGMBISSA-UHFFFAOYSA-N
Compound name
3-(dibenzylamino)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

308.18887 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.196146 174.7
[M+Na]+ 331.178088 175.8
[M-H]- 307.181594 182.2
[M+NH4]+ 326.222693 185.8
[M+K]+ 347.152028 175.6
[M+H-H2O]+ 291.186130 165.4
[M+HCOO]- 353.187071 192.5
[M+CH3COO]- 367.202721 183.0
[M+Na-2H]- 329.163536 177.1
[M]+ 308.18832142 166.4
[M]- 308.18941858 166.4
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

patents stripe