CID 6478530

4-(n-[(e)-cinnamyl]-3-nitro-anilino)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C19H16N2O6
SMILES
C1=CC=C(C=C1)/C=C/CN(C2=CC(=CC=C2)[N+](=O)[O-])C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C19H16N2O6/c22-17(19(24)25)13-18(23)20(11-5-8-14-6-2-1-3-7-14)15-9-4-10-16(12-15)21(26)27/h1-10,12H,11,13H2,(H,24,25)/b8-5+
InChIKey
SETRGSKLZMTHLS-VMPITWQZSA-N
Compound name
4-(3-nitro-N-[(E)-3-phenylprop-2-enyl]anilino)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.10083 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10811 183.8
[M+Na]+ 391.09005 185.8
[M-H]- 367.09355 189.5
[M+NH4]+ 386.13465 193.3
[M+K]+ 407.06399 179.5
[M+H-H2O]+ 351.09809 179.1
[M+HCOO]- 413.09903 205.8
[M+CH3COO]- 427.11468 210.7
[M+Na-2H]- 389.07550 185.7
[M]+ 368.10028 182.9
[M]- 368.10138 182.9
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

No patent data available for this compound.