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

142
Patents

403.09125 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09853 182.9
[M+Na]+ 426.08047 188.5
[M-H]- 402.08397 180.7
[M+NH4]+ 421.12507 192.7
[M+K]+ 442.05441 187.8
[M+H-H2O]+ 386.08851 174.4
[M+HCOO]- 448.08945 189.0
[M+CH3COO]- 462.10510 214.7
[M+Na-2H]- 424.06592 183.7
[M]+ 403.09070 185.7
[M]- 403.09180 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