CID 135964546

1h-pyrrole-1-acetic acid, 5-(4-chlorophenyl)-3-(ethoxycarbonyl)-2-methyl-, [(1e)-(2-hydroxyphenyl)methylene]hydrazide

Structural Information

Molecular Formula
C23H22ClN3O4
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)CC(=O)N/N=C/C3=CC=CC=C3O)C
InChI
InChI=1S/C23H22ClN3O4/c1-3-31-23(30)19-12-20(16-8-10-18(24)11-9-16)27(15(19)2)14-22(29)26-25-13-17-6-4-5-7-21(17)28/h4-13,28H,3,14H2,1-2H3,(H,26,29)/b25-13+
InChIKey
CSPBEMFJDCSKIP-DHRITJCHSA-N
Compound name
ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.12988 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.13716 205.8
[M+Na]+ 462.11910 212.8
[M-H]- 438.12260 214.8
[M+NH4]+ 457.16370 215.8
[M+K]+ 478.09304 206.9
[M+H-H2O]+ 422.12714 196.2
[M+HCOO]- 484.12808 224.6
[M+CH3COO]- 498.14373 232.7
[M+Na-2H]- 460.10455 203.8
[M]+ 439.12933 211.7
[M]- 439.13043 211.7
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.