CID 43324439

1-methyl-3-(4-nitrophenyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9N3O4
SMILES
CN1C=C(C(=N1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H9N3O4/c1-13-6-9(11(15)16)10(12-13)7-2-4-8(5-3-7)14(17)18/h2-6H,1H3,(H,15,16)
InChIKey
PYFSARQBYCNVFX-UHFFFAOYSA-N
Compound name
1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.05931 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.066586 150.4
[M+Na]+ 270.048528 158.5
[M-H]- 246.052034 154.4
[M+NH4]+ 265.093133 165.1
[M+K]+ 286.022468 151.6
[M+H-H2O]+ 230.056570 147.1
[M+HCOO]- 292.057511 173.1
[M+CH3COO]- 306.073161 184.3
[M+Na-2H]- 268.033976 155.8
[M]+ 247.05876142 149.5
[M]- 247.05985858 149.5
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

No patent data available for this compound.