CID 51060896

N-(2-(2-(5-bromo-2-(2-propynyloxy)benzylidene)hydrazino)-2-oxoethyl)-4-methylbenzamide

Structural Information

Molecular Formula
C20H18BrN3O3
SMILES
CC1=CC=C(C=C1)C(=O)NCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OCC#C
InChI
InChI=1S/C20H18BrN3O3/c1-3-10-27-18-9-8-17(21)11-16(18)12-23-24-19(25)13-22-20(26)15-6-4-14(2)5-7-15/h1,4-9,11-12H,10,13H2,2H3,(H,22,26)(H,24,25)/b23-12+
InChIKey
DPTXYUDZQVFKJB-FSJBWODESA-N
Compound name
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.05316 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.06044 194.4
[M+Na]+ 450.04238 203.9
[M-H]- 426.04588 199.7
[M+NH4]+ 445.08698 205.4
[M+K]+ 466.01632 190.1
[M+H-H2O]+ 410.05042 183.8
[M+HCOO]- 472.05136 213.2
[M+CH3COO]- 486.06701 233.0
[M+Na-2H]- 448.02783 195.3
[M]+ 427.05261 206.5
[M]- 427.05371 206.5
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.