CID 42614642

98977-37-8

Structural Information

Molecular Formula
C14H23NO5
SMILES
CCOC(=O)C1CN(CCCC1=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H23NO5/c1-5-19-12(17)10-9-15(8-6-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKey
JHXZHJRQFDJAPP-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 3-O-ethyl 4-oxoazepane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

285.15762 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.16490 157.4
[M+Na]+ 308.14684 160.5
[M-H]- 284.15034 160.2
[M+NH4]+ 303.19144 171.0
[M+K]+ 324.12078 165.6
[M+H-H2O]+ 268.15488 151.4
[M+HCOO]- 330.15582 172.6
[M+CH3COO]- 344.17147 200.3
[M+Na-2H]- 306.13229 158.1
[M]+ 285.15707 156.2
[M]- 285.15817 156.2
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

patents stripe