CID 49767288

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

Structural Information

Molecular Formula
C23H22ClN3O3
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)CC(=O)N/N=C/C3=CC=CC=C3)C
InChI
InChI=1S/C23H22ClN3O3/c1-3-30-23(29)20-13-21(18-9-11-19(24)12-10-18)27(16(20)2)15-22(28)26-25-14-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3,(H,26,28)/b25-14+
InChIKey
BAFRGTHDOIGQKU-AFUMVMLFSA-N
Compound name
ethyl 1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-5-(4-chlorophenyl)-2-methylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.13498 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.14226 203.6
[M+Na]+ 446.12420 210.5
[M-H]- 422.12770 213.5
[M+NH4]+ 441.16880 214.8
[M+K]+ 462.09814 204.4
[M+H-H2O]+ 406.13224 193.6
[M+HCOO]- 468.13318 223.8
[M+CH3COO]- 482.14883 231.4
[M+Na-2H]- 444.10965 202.5
[M]+ 423.13443 209.5
[M]- 423.13553 209.5
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.