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 133.5
[M+Na]+ 194.07876 140.9
[M+NH4]+ 189.12336 139.3
[M+K]+ 210.05270 138.6
[M-H]- 170.08226 132.6
[M+Na-2H]- 192.06421 136.7
[M]+ 171.08899 133.9
[M]- 171.09009 133.9
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

No patent data available for this compound.