CID 15956859

Ethyl 5-(2-naphthyl)-1-(3-nitro-2-pyridyl)pyrazole-3-carboxylate

Structural Information

Molecular Formula
C21H16N4O4
SMILES
CCOC(=O)C1=NN(C(=C1)C2=CC3=CC=CC=C3C=C2)C4=C(C=CC=N4)[N+](=O)[O-]
InChI
InChI=1S/C21H16N4O4/c1-2-29-21(26)17-13-19(16-10-9-14-6-3-4-7-15(14)12-16)24(23-17)20-18(25(27)28)8-5-11-22-20/h3-13H,2H2,1H3
InChIKey
WVSGIEWEEFMPJZ-UHFFFAOYSA-N
Compound name
ethyl 5-naphthalen-2-yl-1-(3-nitropyridin-2-yl)pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

388.11716 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12444 190.5
[M+Na]+ 411.10638 197.8
[M-H]- 387.10988 198.2
[M+NH4]+ 406.15098 198.8
[M+K]+ 427.08032 188.2
[M+H-H2O]+ 371.11442 183.1
[M+HCOO]- 433.11536 211.5
[M+CH3COO]- 447.13101 213.9
[M+Na-2H]- 409.09183 196.6
[M]+ 388.11661 192.5
[M]- 388.11771 192.5
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

patents stripe