CID 9622190

4-bromo-2-(2-(oxo(2-toluidino)acetyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C26H24BrN3O5
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=CC=C3C
InChI
InChI=1S/C26H24BrN3O5/c1-3-14-34-21-11-8-18(9-12-21)26(33)35-23-13-10-20(27)15-19(23)16-28-30-25(32)24(31)29-22-7-5-4-6-17(22)2/h4-13,15-16H,3,14H2,1-2H3,(H,29,31)(H,30,32)/b28-16+
InChIKey
VIOLSYCYPNYZGS-LQKURTRISA-N
Compound name
[4-bromo-2-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.0899 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.09718 218.7
[M+Na]+ 560.07912 223.7
[M-H]- 536.08262 230.4
[M+NH4]+ 555.12372 226.6
[M+K]+ 576.05306 212.7
[M+H-H2O]+ 520.08716 212.2
[M+HCOO]- 582.08810 239.9
[M+CH3COO]- 596.10375 248.6
[M+Na-2H]- 558.06457 219.2
[M]+ 537.08935 239.8
[M]- 537.09045 239.8
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.