CID 51060867

4-(2-((3,4-dichloroanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C22H14Cl2IN3O4
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC(=C(C=C3)Cl)Cl)I
InChI
InChI=1S/C22H14Cl2IN3O4/c23-17-10-7-14(11-18(17)24)27-20(29)21(30)28-26-12-13-5-8-15(9-6-13)32-22(31)16-3-1-2-4-19(16)25/h1-12H,(H,27,29)(H,28,30)/b26-12+
InChIKey
GDKHHVBHNORQST-RPPGKUMJSA-N
Compound name
[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.9406 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.94788 222.1
[M+Na]+ 603.92982 221.6
[M-H]- 579.93332 224.7
[M+NH4]+ 598.97442 226.2
[M+K]+ 619.90376 221.7
[M+H-H2O]+ 563.93786 209.3
[M+HCOO]- 625.93880 233.2
[M+CH3COO]- 639.95445 243.8
[M+Na-2H]- 601.91527 210.7
[M]+ 580.94005 224.4
[M]- 580.94115 224.4
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.