CID 102732

2008-84-6

Structural Information

Molecular Formula
C21H20N4O5
SMILES
CCOC(=O)C1=CC=C(C=C1)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C(=O)OCC
InChI
InChI=1S/C21H20N4O5/c1-3-29-20(27)14-10-12-15(13-11-14)22-23-17-18(21(28)30-4-2)24-25(19(17)26)16-8-6-5-7-9-16/h5-13,17H,3-4H2,1-2H3
InChIKey
FKFWUHISCWCMPI-UHFFFAOYSA-N
Compound name
ethyl 4-[(4-ethoxycarbonylphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.14337 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.150646 194.6
[M+Na]+ 431.132588 200.7
[M-H]- 407.136094 204.8
[M+NH4]+ 426.177193 204.4
[M+K]+ 447.106528 198.3
[M+H-H2O]+ 391.140630 183.1
[M+HCOO]- 453.141571 219.3
[M+CH3COO]- 467.157221 231.1
[M+Na-2H]- 429.118036 195.2
[M]+ 408.14282142 200.4
[M]- 408.14391858 200.4
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.