CID 43425171

3-[(4-phenylbutan-2-yl)amino]azepan-2-one

Structural Information

Molecular Formula
C16H24N2O
SMILES
CC(CCC1=CC=CC=C1)NC2CCCCNC2=O
InChI
InChI=1S/C16H24N2O/c1-13(10-11-14-7-3-2-4-8-14)18-15-9-5-6-12-17-16(15)19/h2-4,7-8,13,15,18H,5-6,9-12H2,1H3,(H,17,19)
InChIKey
NJOZBIQLKIEQDG-UHFFFAOYSA-N
Compound name
3-(4-phenylbutan-2-ylamino)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.18887 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.196146 161.4
[M+Na]+ 283.178088 162.2
[M-H]- 259.181594 164.9
[M+NH4]+ 278.222693 174.2
[M+K]+ 299.152028 162.9
[M+H-H2O]+ 243.186130 153.3
[M+HCOO]- 305.187071 177.9
[M+CH3COO]- 319.202721 198.0
[M+Na-2H]- 281.163536 163.2
[M]+ 260.18832142 152.5
[M]- 260.18941858 152.5
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.