CID 74729

1h-pyrazole-3-carboxylic acid, 4-((4-chloro-2-nitrophenyl)azo)-4,5-dihydro-5-oxo-1-phenyl-, ethyl ester

Structural Information

Molecular Formula
C18H14ClN5O5
SMILES
CCOC(=O)C1=NN(C(=O)C1N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C18H14ClN5O5/c1-2-29-18(26)16-15(17(25)23(22-16)12-6-4-3-5-7-12)21-20-13-9-8-11(19)10-14(13)24(27)28/h3-10,15H,2H2,1H3
InChIKey
XXGRQUKHXMCRNJ-UHFFFAOYSA-N
Compound name
ethyl 4-[(4-chloro-2-nitrophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.06836 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07564 195.0
[M+Na]+ 438.05758 201.4
[M-H]- 414.06108 205.2
[M+NH4]+ 433.10218 204.4
[M+K]+ 454.03152 193.5
[M+H-H2O]+ 398.06562 188.7
[M+HCOO]- 460.06656 217.0
[M+CH3COO]- 474.08221 224.2
[M+Na-2H]- 436.04303 198.9
[M]+ 415.06781 199.0
[M]- 415.06891 199.0
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.