CID 51060758

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

Structural Information

Molecular Formula
C23H18IN3O4
SMILES
CC1=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/C23H18IN3O4/c1-15-6-10-17(11-7-15)26-21(28)22(29)27-25-14-16-8-12-18(13-9-16)31-23(30)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKey
SCSWNGRSKGFTDR-AFUMVMLFSA-N
Compound name
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.0342 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.04148 223.9
[M+Na]+ 550.02342 227.3
[M+NH4]+ 545.06802 224.3
[M+K]+ 565.99736 223.0
[M-H]- 526.02692 223.4
[M+Na-2H]- 548.00887 218.3
[M]+ 527.03365 222.8
[M]- 527.03475 222.8
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.