CID 5904067

Nsc668558

Structural Information

Molecular Formula
C16H18F3NO7
SMILES
CCOC(=O)C(/C=C/C(=O)OC)(C(=O)OCC)N(CC#C)C(=O)C(F)(F)F
InChI
InChI=1S/C16H18F3NO7/c1-5-10-20(12(22)16(17,18)19)15(13(23)26-6-2,14(24)27-7-3)9-8-11(21)25-4/h1,8-9H,6-7,10H2,2-4H3/b9-8+
InChIKey
UWXIYFBJOOQHED-CMDGGOBGSA-N
Compound name
1-O,1-O-diethyl 3-O-methyl (E)-1-[prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]prop-2-ene-1,1,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.10355 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11083 180.0
[M+Na]+ 416.09277 211.7
[M-H]- 392.09627 208.3
[M+NH4]+ 411.13737 214.3
[M+K]+ 432.06671 186.5
[M+H-H2O]+ 376.10081 166.0
[M+HCOO]- 438.10175 210.6
[M+CH3COO]- 452.11740 225.3
[M+Na-2H]- 414.07822 177.7
[M]+ 393.10300 201.5
[M]- 393.10410 201.5
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.