CID 84075401

Methyl 7-oxoazepane-4-carboxylate

Structural Information

Molecular Formula
C8H13NO3
SMILES
COC(=O)C1CCC(=O)NCC1
InChI
InChI=1S/C8H13NO3/c1-12-8(11)6-2-3-7(10)9-5-4-6/h6H,2-5H2,1H3,(H,9,10)
InChIKey
XNAYEIBOTNDYMF-UHFFFAOYSA-N
Compound name
methyl 7-oxoazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.08954 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 130.7
[M+Na]+ 194.07876 134.3
[M-H]- 170.08226 132.2
[M+NH4]+ 189.12336 147.5
[M+K]+ 210.05270 137.9
[M+H-H2O]+ 154.08680 124.8
[M+HCOO]- 216.08774 147.9
[M+CH3COO]- 230.10339 177.2
[M+Na-2H]- 192.06421 134.1
[M]+ 171.08899 124.2
[M]- 171.09009 124.2
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.