CID 22228415

455954-80-0

Structural Information

Molecular Formula
C14H20F3NO7S
SMILES
CCOC(=O)C1=C(CN(CC1)C(=O)OC(C)(C)C)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C14H20F3NO7S/c1-5-23-11(19)9-6-7-18(12(20)24-13(2,3)4)8-10(9)25-26(21,22)14(15,16)17/h5-8H2,1-4H3
InChIKey
LHZFVHKQGVLJLN-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 4-O-ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

403.09125 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.098526 182.9
[M+Na]+ 426.080468 188.5
[M-H]- 402.083974 180.7
[M+NH4]+ 421.125073 192.7
[M+K]+ 442.054408 187.8
[M+H-H2O]+ 386.088510 174.4
[M+HCOO]- 448.089451 189.0
[M+CH3COO]- 462.105101 214.7
[M+Na-2H]- 424.065916 183.7
[M]+ 403.09070142 185.7
[M]- 403.09179858 185.7
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