CID 656969

Phosphodiesterase 4 inhibitor

Structural Information

Molecular Formula
C14H15N3O4
SMILES
CCOC(=O)C1=C(N(N=C1C)C2=CC(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKey
MSYGAHOHLUJIKV-UHFFFAOYSA-N
Compound name
ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

7585
Patents

289.10626 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.11354 164.1
[M+Na]+ 312.09548 177.2
[M+NH4]+ 307.14008 170.0
[M+K]+ 328.06942 176.5
[M-H]- 288.09898 166.8
[M+Na-2H]- 310.08093 169.5
[M]+ 289.10571 166.4
[M]- 289.10681 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe