CID 23093698

Ethyl 7-oxoazepane-4-carboxylate

Structural Information

Molecular Formula
C9H15NO3
SMILES
CCOC(=O)C1CCC(=O)NCC1
InChI
InChI=1S/C9H15NO3/c1-2-13-9(12)7-3-4-8(11)10-6-5-7/h7H,2-6H2,1H3,(H,10,11)
InChIKey
BHJUKJJFFYENMQ-UHFFFAOYSA-N
Compound name
ethyl 7-oxoazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

185.1052 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.11248 135.1
[M+Na]+ 208.09442 138.3
[M-H]- 184.09792 136.4
[M+NH4]+ 203.13902 151.3
[M+K]+ 224.06836 141.7
[M+H-H2O]+ 168.10246 129.0
[M+HCOO]- 230.10340 152.0
[M+CH3COO]- 244.11905 180.1
[M+Na-2H]- 206.07987 138.0
[M]+ 185.10465 128.9
[M]- 185.10575 128.9
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

patents stripe