CID 51056325

Diethyl 2-((4-fluoro-3-nitroanilino)methylene)malonate

Structural Information

Molecular Formula
C14H15FN2O6
SMILES
CCOC(=O)C(=CNC1=CC(=C(C=C1)F)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C14H15FN2O6/c1-3-22-13(18)10(14(19)23-4-2)8-16-9-5-6-11(15)12(7-9)17(20)21/h5-8,16H,3-4H2,1-2H3
InChIKey
FYCUKIFAMXNOBX-UHFFFAOYSA-N
Compound name
diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

326.0914 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09868 170.3
[M+Na]+ 349.08062 175.0
[M-H]- 325.08412 172.2
[M+NH4]+ 344.12522 182.8
[M+K]+ 365.05456 169.7
[M+H-H2O]+ 309.08866 166.6
[M+HCOO]- 371.08960 192.7
[M+CH3COO]- 385.10525 203.1
[M+Na-2H]- 347.06607 172.2
[M]+ 326.09085 170.9
[M]- 326.09195 170.9
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