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

40
Patents

185.1052 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.112476 135.1
[M+Na]+ 208.094418 138.3
[M-H]- 184.097924 136.4
[M+NH4]+ 203.139023 151.3
[M+K]+ 224.068358 141.7
[M+H-H2O]+ 168.102460 129.0
[M+HCOO]- 230.103401 152.0
[M+CH3COO]- 244.119051 180.1
[M+Na-2H]- 206.079866 138.0
[M]+ 185.10465142 128.9
[M]- 185.10574858 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