CID 137965876

2230803-49-1

Structural Information

Molecular Formula
C14H18F3NO5
SMILES
CC(C)(C)OC(=O)N1C=C(CCC1C(=O)OC)C(=O)C(F)(F)F
InChI
InChI=1S/C14H18F3NO5/c1-13(2,3)23-12(21)18-7-8(10(19)14(15,16)17)5-6-9(18)11(20)22-4/h7,9H,5-6H2,1-4H3
InChIKey
PTCPCLGZQBCKMH-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 2-O-methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1137 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12098 170.2
[M+Na]+ 360.10292 176.5
[M-H]- 336.10642 168.4
[M+NH4]+ 355.14752 182.7
[M+K]+ 376.07686 176.1
[M+H-H2O]+ 320.11096 161.9
[M+HCOO]- 382.11190 181.5
[M+CH3COO]- 396.12755 208.0
[M+Na-2H]- 358.08837 170.0
[M]+ 337.11315 168.8
[M]- 337.11425 168.8
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

No patent data available for this compound.