CID 9682224

4-(2-((4-nitrophenoxy)acetyl)carbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C22H16IN3O6
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-])I
InChI
InChI=1S/C22H16IN3O6/c23-20-4-2-1-3-19(20)22(28)32-18-9-5-15(6-10-18)13-24-25-21(27)14-31-17-11-7-16(8-12-17)26(29)30/h1-13H,14H2,(H,25,27)/b24-13+
InChIKey
NVAAQFVECPTTRN-ZMOGYAJESA-N
Compound name
[4-[(E)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.00836 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.01564 223.4
[M+Na]+ 567.99758 218.7
[M-H]- 544.00108 225.7
[M+NH4]+ 563.04218 225.6
[M+K]+ 583.97152 217.7
[M+H-H2O]+ 528.00562 211.9
[M+HCOO]- 590.00656 243.1
[M+CH3COO]- 604.02221 233.0
[M+Na-2H]- 565.98303 214.9
[M]+ 545.00781 221.0
[M]- 545.00891 221.0
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.