CID 9609999

4-br-2-(2-(((2-iodobenzoyl)amino)ac)carbohydrazonoyl)ph 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C25H21BrIN3O6
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CNC(=O)C3=CC=CC=C3I)OC
InChI
InChI=1S/C25H21BrIN3O6/c1-34-21-9-7-15(12-22(21)35-2)25(33)36-20-10-8-17(26)11-16(20)13-29-30-23(31)14-28-24(32)18-5-3-4-6-19(18)27/h3-13H,14H2,1-2H3,(H,28,32)(H,30,31)/b29-13+
InChIKey
KGCQWQGHPJCTLU-VFLNYLIXSA-N
Compound name
[4-bromo-2-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.9658 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.97308 238.7
[M+Na]+ 687.95502 237.2
[M-H]- 663.95852 243.1
[M+NH4]+ 682.99962 241.3
[M+K]+ 703.92896 233.0
[M+H-H2O]+ 647.96306 228.0
[M+HCOO]- 709.96400 254.5
[M+CH3COO]- 723.97965 256.3
[M+Na-2H]- 685.94047 227.0
[M]+ 664.96525 256.8
[M]- 664.96635 256.8
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.