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 218.1
[M+Na]+ 550.02342 214.8
[M-H]- 526.02692 220.7
[M+NH4]+ 545.06802 222.1
[M+K]+ 565.99736 217.1
[M+H-H2O]+ 510.03146 203.0
[M+HCOO]- 572.03240 237.4
[M+CH3COO]- 586.04805 239.0
[M+Na-2H]- 548.00887 207.2
[M]+ 527.03365 215.8
[M]- 527.03475 215.8
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.