CID 67230662

644982-11-6

Structural Information

Molecular Formula
C14H22FNO5
SMILES
CCOC(=O)C1CCN(CC(C1=O)F)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H22FNO5/c1-5-20-12(18)9-6-7-16(8-10(15)11(9)17)13(19)21-14(2,3)4/h9-10H,5-8H2,1-4H3
InChIKey
IEZXSYJMFZQSFB-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

303.1482 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15548 157.7
[M+Na]+ 326.13742 161.8
[M-H]- 302.14092 159.6
[M+NH4]+ 321.18202 170.9
[M+K]+ 342.11136 166.7
[M+H-H2O]+ 286.14546 151.1
[M+HCOO]- 348.14640 172.0
[M+CH3COO]- 362.16205 204.0
[M+Na-2H]- 324.12287 157.5
[M]+ 303.14765 155.8
[M]- 303.14875 155.8
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