CID 656969

346440-86-6

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
3
Annotation Hits

8
References

7343
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 164.7
[M+Na]+ 312.09548 172.9
[M-H]- 288.09898 169.9
[M+NH4]+ 307.14008 178.8
[M+K]+ 328.06942 166.3
[M+H-H2O]+ 272.10352 160.9
[M+HCOO]- 334.10446 187.8
[M+CH3COO]- 348.12011 196.5
[M+Na-2H]- 310.08093 168.3
[M]+ 289.10571 166.9
[M]- 289.10681 166.9
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.