CID 9659497

4-(2-isonicotinoylcarbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C20H14IN3O3
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C3=CC=NC=C3)I
InChI
InChI=1S/C20H14IN3O3/c21-18-4-2-1-3-17(18)20(26)27-16-7-5-14(6-8-16)13-23-24-19(25)15-9-11-22-12-10-15/h1-13H,(H,24,25)/b23-13+
InChIKey
DBCRCUCTWQTSHQ-YDZHTSKRSA-N
Compound name
[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.008 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.01528 197.9
[M+Na]+ 493.99722 196.1
[M-H]- 470.00072 199.3
[M+NH4]+ 489.04182 203.1
[M+K]+ 509.97116 197.6
[M+H-H2O]+ 454.00526 182.8
[M+HCOO]- 516.00620 216.8
[M+CH3COO]- 530.02185 225.9
[M+Na-2H]- 491.98267 190.4
[M]+ 471.00745 195.5
[M]- 471.00855 195.5
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.