CID 71523377

Vlx1570

Structural Information

Molecular Formula
C23H17F2N3O6
SMILES
C=CC(=O)N1CC/C(=C\C2=CC(=C(C=C2)F)[N+](=O)[O-])/C(=O)/C(=C/C3=CC(=C(C=C3)F)[N+](=O)[O-])/C1
InChI
InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2/b16-9+,17-10+
InChIKey
SCKXBVLYWLLALY-CZCYGEDCSA-N
Compound name
(3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

35
Patents

469.10855 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.11583 207.2
[M+Na]+ 492.09777 216.2
[M+NH4]+ 487.14237 208.8
[M+K]+ 508.07171 215.9
[M-H]- 468.10127 209.1
[M+Na-2H]- 490.08322 209.2
[M]+ 469.10800 208.3
[M]- 469.10910 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe