CID 49767361

Ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(2-{2-[1-(5-nitro-2-furyl)methylidene]hydrazino}-2-oxoethyl)-1h-3-pyrrolecarboxylate

Structural Information

Molecular Formula
C22H21ClN4O6
SMILES
CCOC(=O)C1=C(N(C(=C1C)C2=CC=C(C=C2)Cl)CC(=O)N/N=C/C3=CC=C(O3)[N+](=O)[O-])C
InChI
InChI=1S/C22H21ClN4O6/c1-4-32-22(29)20-13(2)21(15-5-7-16(23)8-6-15)26(14(20)3)12-18(28)25-24-11-17-9-10-19(33-17)27(30)31/h5-11H,4,12H2,1-3H3,(H,25,28)/b24-11+
InChIKey
XAILKTFMEUHHKM-BHGWPJFGSA-N
Compound name
ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.11496 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12224 216.5
[M+Na]+ 495.10418 222.7
[M-H]- 471.10768 228.3
[M+NH4]+ 490.14878 225.2
[M+K]+ 511.07812 215.5
[M+H-H2O]+ 455.11222 212.1
[M+HCOO]- 517.11316 238.7
[M+CH3COO]- 531.12881 233.8
[M+Na-2H]- 493.08963 216.3
[M]+ 472.11441 224.8
[M]- 472.11551 224.8
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.