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]+ 262.143776 158.3
[M+Na]+ 284.125718 161.5
[M-H]- 260.129224 162.5
[M+NH4]+ 279.170323 173.2
[M+K]+ 300.099658 162.7
[M+H-H2O]+ 244.133760 151.1
[M+HCOO]- 306.134701 174.7
[M+CH3COO]- 320.150351 192.6
[M+Na-2H]- 282.111166 161.3
[M]+ 261.13595142 152.0
[M]- 261.13704858 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.