CID 51060466

4-(2-((3-methoxyanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C23H18IN3O5
SMILES
COC1=CC=CC(=C1)NC(=O)C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3I
InChI
InChI=1S/C23H18IN3O5/c1-31-18-6-4-5-16(13-18)26-21(28)22(29)27-25-14-15-9-11-17(12-10-15)32-23(30)19-7-2-3-8-20(19)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKey
FENIRWIXXXLQBP-AFUMVMLFSA-N
Compound name
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.0291 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.03638 221.7
[M+Na]+ 566.01832 218.1
[M-H]- 542.02182 224.3
[M+NH4]+ 561.06292 225.0
[M+K]+ 581.99226 221.2
[M+H-H2O]+ 526.02636 206.3
[M+HCOO]- 588.02730 241.1
[M+CH3COO]- 602.04295 241.1
[M+Na-2H]- 564.00377 210.9
[M]+ 543.02855 220.6
[M]- 543.02965 220.6
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.