CID 5279474

Chembl191832

Structural Information

Molecular Formula
C22H18BrN3O3
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)NN
InChI
InChI=1S/C22H18BrN3O3/c23-18-8-4-5-9-20(18)29-17-12-10-15(11-13-17)14-19(22(28)26-24)25-21(27)16-6-2-1-3-7-16/h1-14H,24H2,(H,25,27)(H,26,28)/b19-14-
InChIKey
LMMHWFOHJBICHS-RGEXLXHISA-N
Compound name
N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

451.05316 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.06044 198.0
[M+Na]+ 474.04238 203.0
[M-H]- 450.04588 208.1
[M+NH4]+ 469.08698 208.1
[M+K]+ 490.01632 190.4
[M+H-H2O]+ 434.05042 192.9
[M+HCOO]- 496.05136 218.3
[M+CH3COO]- 510.06701 230.6
[M+Na-2H]- 472.02783 200.2
[M]+ 451.05261 213.0
[M]- 451.05371 213.0
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