CID 4151563

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

Structural Information

Molecular Formula
C26H23Cl2N3O5
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C=NNC(=O)C(=O)NC3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C26H23Cl2N3O5/c1-2-3-15-35-19-13-9-18(10-14-19)26(34)36-20-11-7-17(8-12-20)16-29-31-25(33)24(32)30-22-6-4-5-21(27)23(22)28/h4-14,16H,2-3,15H2,1H3,(H,30,32)(H,31,33)
InChIKey
KLMPJYNNODOMNO-UHFFFAOYSA-N
Compound name
[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.1015 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.10878 224.0
[M+Na]+ 550.09072 229.0
[M-H]- 526.09422 233.8
[M+NH4]+ 545.13532 230.5
[M+K]+ 566.06466 223.6
[M+H-H2O]+ 510.09876 214.2
[M+HCOO]- 572.09970 239.4
[M+CH3COO]- 586.11535 249.7
[M+Na-2H]- 548.07617 223.0
[M]+ 527.10095 232.3
[M]- 527.10205 232.3
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.