CID 6092311

297147-51-4

Structural Information

Molecular Formula
C20H20FN3O4
SMILES
CC(C)(C)NC(=O)/C(=C\C1=CC=CC=C1F)/NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H20FN3O4/c1-20(2,3)23-19(26)17(12-14-6-4-5-7-16(14)21)22-18(25)13-8-10-15(11-9-13)24(27)28/h4-12H,1-3H3,(H,22,25)(H,23,26)/b17-12+
InChIKey
USYCMSAZWZYTRR-SFQUDFHCSA-N
Compound name
N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

385.1438 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.15108 187.8
[M+Na]+ 408.13302 190.5
[M-H]- 384.13652 192.6
[M+NH4]+ 403.17762 197.3
[M+K]+ 424.10696 183.0
[M+H-H2O]+ 368.14106 182.9
[M+HCOO]- 430.14200 208.5
[M+CH3COO]- 444.15765 217.3
[M+Na-2H]- 406.11847 190.9
[M]+ 385.14325 183.9
[M]- 385.14435 183.9
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

No patent data available for this compound.