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]+ 172.096816 130.7
[M+Na]+ 194.078758 134.3
[M-H]- 170.082264 132.2
[M+NH4]+ 189.123363 147.5
[M+K]+ 210.052698 137.9
[M+H-H2O]+ 154.086800 124.8
[M+HCOO]- 216.087741 147.9
[M+CH3COO]- 230.103391 177.2
[M+Na-2H]- 192.064206 134.1
[M]+ 171.08899142 124.2
[M]- 171.09008858 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.