CID 343892

7512-08-5

Structural Information

Molecular Formula
C15H19NO3
SMILES
CCOC(=O)C1(CCC(=O)NCC1)C2=CC=CC=C2
InChI
InChI=1S/C15H19NO3/c1-2-19-14(18)15(12-6-4-3-5-7-12)9-8-13(17)16-11-10-15/h3-7H,2,8-11H2,1H3,(H,16,17)
InChIKey
BSAYNGMOVKKEIQ-UHFFFAOYSA-N
Compound name
ethyl 7-oxo-4-phenylazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1365 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.14378 158.3
[M+Na]+ 284.12572 161.5
[M-H]- 260.12922 162.5
[M+NH4]+ 279.17032 173.2
[M+K]+ 300.09966 162.7
[M+H-H2O]+ 244.13376 151.1
[M+HCOO]- 306.13470 174.7
[M+CH3COO]- 320.15035 192.6
[M+Na-2H]- 282.11117 161.3
[M]+ 261.13595 152.0
[M]- 261.13705 152.0
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.