CID 45054549

3-bromo-n-(2-(2-(4-butoxybenzylidene)hydrazino)-2-oxoethyl)benzamide

Structural Information

Molecular Formula
C20H22BrN3O3
SMILES
CCCCOC1=CC=C(C=C1)/C=N/NC(=O)CNC(=O)C2=CC(=CC=C2)Br
InChI
InChI=1S/C20H22BrN3O3/c1-2-3-11-27-18-9-7-15(8-10-18)13-23-24-19(25)14-22-20(26)16-5-4-6-17(21)12-16/h4-10,12-13H,2-3,11,14H2,1H3,(H,22,26)(H,24,25)/b23-13+
InChIKey
GHCQOILCNULTJS-YDZHTSKRSA-N
Compound name
3-bromo-N-[2-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.08444 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.09172 193.2
[M+Na]+ 454.07366 199.1
[M-H]- 430.07716 202.0
[M+NH4]+ 449.11826 205.8
[M+K]+ 470.04760 186.9
[M+H-H2O]+ 414.08170 188.1
[M+HCOO]- 476.08264 216.0
[M+CH3COO]- 490.09829 230.4
[M+Na-2H]- 452.05911 196.5
[M]+ 431.08389 213.3
[M]- 431.08499 213.3
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.