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]+ 261.19615 161.4
[M+Na]+ 283.17809 162.2
[M-H]- 259.18159 164.9
[M+NH4]+ 278.22269 174.2
[M+K]+ 299.15203 162.9
[M+H-H2O]+ 243.18613 153.3
[M+HCOO]- 305.18707 177.9
[M+CH3COO]- 319.20272 198.0
[M+Na-2H]- 281.16354 163.2
[M]+ 260.18832 152.5
[M]- 260.18942 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.