CID 9671541

4-(2-(((4-butoxybenzoyl)amino)ac)carbohydrazonoyl)phenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C27H25Cl2N3O5
SMILES
CCCCOC1=CC=C(C=C1)C(=O)NCC(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C27H25Cl2N3O5/c1-2-3-14-36-21-11-6-19(7-12-21)26(34)30-17-25(33)32-31-16-18-4-9-22(10-5-18)37-27(35)23-13-8-20(28)15-24(23)29/h4-13,15-16H,2-3,14,17H2,1H3,(H,30,34)(H,32,33)/b31-16+
InChIKey
MHUDIWIHJYCDHI-WCMJOSRZSA-N
Compound name
[4-[(E)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.1171 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.12438 228.0
[M+Na]+ 564.10632 232.4
[M-H]- 540.10982 237.5
[M+NH4]+ 559.15092 233.7
[M+K]+ 580.08026 226.8
[M+H-H2O]+ 524.11436 217.9
[M+HCOO]- 586.11530 243.0
[M+CH3COO]- 600.13095 253.1
[M+Na-2H]- 562.09177 226.5
[M]+ 541.11655 236.6
[M]- 541.11765 236.6
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.