CID 125511646

Tert-butyl 2-(2,3-dioxoazepan-1-yl)acetate

Structural Information

Molecular Formula
C12H19NO4
SMILES
CC(C)(C)OC(=O)CN1CCCCC(=O)C1=O
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-10(15)8-13-7-5-4-6-9(14)11(13)16/h4-8H2,1-3H3
InChIKey
BVBWAVPOJCTDER-UHFFFAOYSA-N
Compound name
tert-butyl 2-(2,3-dioxoazepan-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.13141 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.138686 146.9
[M+Na]+ 264.120628 151.0
[M-H]- 240.124134 149.8
[M+NH4]+ 259.165233 162.2
[M+K]+ 280.094568 155.2
[M+H-H2O]+ 224.128670 141.1
[M+HCOO]- 286.129611 163.3
[M+CH3COO]- 300.145261 193.0
[M+Na-2H]- 262.106076 149.4
[M]+ 241.13086142 144.3
[M]- 241.13195858 144.3
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.