CID 51060642

4-(2-(anilino(oxo)acetyl)carbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C22H16IN3O4
SMILES
C1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3I
InChI
InChI=1S/C22H16IN3O4/c23-19-9-5-4-8-18(19)22(29)30-17-12-10-15(11-13-17)14-24-26-21(28)20(27)25-16-6-2-1-3-7-16/h1-14H,(H,25,27)(H,26,28)/b24-14+
InChIKey
HABOORYSMLGNEN-ZVHZXABRSA-N
Compound name
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.01855 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.02583 213.6
[M+Na]+ 536.00777 209.8
[M-H]- 512.01127 216.0
[M+NH4]+ 531.05237 217.9
[M+K]+ 551.98171 212.2
[M+H-H2O]+ 496.01581 198.5
[M+HCOO]- 558.01675 233.2
[M+CH3COO]- 572.03240 235.0
[M+Na-2H]- 533.99322 203.8
[M]+ 513.01800 210.5
[M]- 513.01910 210.5
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.