CID 6377910

297145-64-3

Structural Information

Molecular Formula
C20H20ClN3O4
SMILES
CC(C)(C)NC(=O)/C(=C\C1=CC=C(C=C1)Cl)/NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H20ClN3O4/c1-20(2,3)23-19(26)17(12-13-4-8-15(21)9-5-13)22-18(25)14-6-10-16(11-7-14)24(27)28/h4-12H,1-3H3,(H,22,25)(H,23,26)/b17-12+
InChIKey
ZQTRQMHIBDOXSO-SFQUDFHCSA-N
Compound name
N-[(E)-3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.11423 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12151 193.4
[M+Na]+ 424.10345 196.6
[M-H]- 400.10695 199.4
[M+NH4]+ 419.14805 203.2
[M+K]+ 440.07739 188.0
[M+H-H2O]+ 384.11149 190.6
[M+HCOO]- 446.11243 210.8
[M+CH3COO]- 460.12808 218.2
[M+Na-2H]- 422.08890 196.4
[M]+ 401.11368 193.2
[M]- 401.11478 193.2
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.