CID 86775698

Phenyl 4-oxoazepane-1-carboxylate

Structural Information

Molecular Formula
C13H15NO3
SMILES
C1CC(=O)CCN(C1)C(=O)OC2=CC=CC=C2
InChI
InChI=1S/C13H15NO3/c15-11-5-4-9-14(10-8-11)13(16)17-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2
InChIKey
OYLUXASXYAJKQB-UHFFFAOYSA-N
Compound name
phenyl 4-oxoazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.1052 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 148.2
[M+Na]+ 256.09442 151.8
[M-H]- 232.09792 153.8
[M+NH4]+ 251.13902 163.1
[M+K]+ 272.06836 154.5
[M+H-H2O]+ 216.10246 141.0
[M+HCOO]- 278.10340 166.8
[M+CH3COO]- 292.11905 189.2
[M+Na-2H]- 254.07987 151.8
[M]+ 233.10465 142.7
[M]- 233.10575 142.7
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.