CID 96560

370-35-4

Structural Information

Molecular Formula
C15H16F3NO4
SMILES
CCOC(=O)C(=CNC1=CC=CC(=C1)C(F)(F)F)C(=O)OCC
InChI
InChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)9-19-11-7-5-6-10(8-11)15(16,17)18/h5-9,19H,3-4H2,1-2H3
InChIKey
RFRRNORICIZXCP-UHFFFAOYSA-N
Compound name
diethyl 2-[[3-(trifluoromethyl)anilino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

331.10315 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11043 172.6
[M+Na]+ 354.09237 178.2
[M-H]- 330.09587 171.8
[M+NH4]+ 349.13697 185.9
[M+K]+ 370.06631 175.9
[M+H-H2O]+ 314.10041 163.1
[M+HCOO]- 376.10135 189.9
[M+CH3COO]- 390.11700 209.4
[M+Na-2H]- 352.07782 172.8
[M]+ 331.10260 171.7
[M]- 331.10370 171.7
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