CID 9639717

4-(2-(((2-iodobenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C25H22IN3O6
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)CNC(=O)C3=CC=CC=C3I)OC
InChI
InChI=1S/C25H22IN3O6/c1-33-21-12-9-17(13-22(21)34-2)25(32)35-18-10-7-16(8-11-18)14-28-29-23(30)15-27-24(31)19-5-3-4-6-20(19)26/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)/b28-14+
InChIKey
ZNCHLWYZMZOTPP-CCVNUDIWSA-N
Compound name
[4-[(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

587.05536 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.06264 234.1
[M+Na]+ 610.04458 230.0
[M-H]- 586.04808 236.6
[M+NH4]+ 605.08918 235.6
[M+K]+ 626.01852 233.7
[M+H-H2O]+ 570.05262 218.1
[M+HCOO]- 632.05356 252.7
[M+CH3COO]- 646.06921 250.4
[M+Na-2H]- 608.03003 221.7
[M]+ 587.05481 235.2
[M]- 587.05591 235.2
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.