CID 12371765

Ethyl 7-oxoazepane-2-carboxylate

Structural Information

Molecular Formula
C9H15NO3
SMILES
CCOC(=O)C1CCCCC(=O)N1
InChI
InChI=1S/C9H15NO3/c1-2-13-9(12)7-5-3-4-6-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)
InChIKey
YPXYGVWLLYUOEB-UHFFFAOYSA-N
Compound name
ethyl 7-oxoazepane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

185.1052 Da
Monoisotopic Mass

0.6
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

literature stripe

Patent stripe

patents stripe