CID 9663005

4-(2-(4-nitrobenzoyl)carbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C21H14IN3O5
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])I
InChI
InChI=1S/C21H14IN3O5/c22-19-4-2-1-3-18(19)21(27)30-17-11-5-14(6-12-17)13-23-24-20(26)15-7-9-16(10-8-15)25(28)29/h1-13H,(H,24,26)/b23-13+
InChIKey
CFRXQFPRYWNCHZ-YDZHTSKRSA-N
Compound name
[4-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.9978 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.00508 214.9
[M+Na]+ 537.98702 211.0
[M-H]- 513.99052 217.4
[M+NH4]+ 533.03162 218.4
[M+K]+ 553.96096 209.4
[M+H-H2O]+ 497.99506 203.8
[M+HCOO]- 559.99600 234.9
[M+CH3COO]- 574.01165 228.2
[M+Na-2H]- 535.97247 206.7
[M]+ 514.99725 211.0
[M]- 514.99835 211.0
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.