CID 3161121

956369-25-8

Structural Information

Molecular Formula
C9H9N3O3
SMILES
CC1=NN(C=C1C2=CC(=NO2)C(=O)O)C
InChI
InChI=1S/C9H9N3O3/c1-5-6(4-12(2)10-5)8-3-7(9(13)14)11-15-8/h3-4H,1-2H3,(H,13,14)
InChIKey
POAACBFRLKLYDU-UHFFFAOYSA-N
Compound name
5-(1,3-dimethylpyrazol-4-yl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

207.06439 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.071666 140.3
[M+Na]+ 230.053608 152.0
[M-H]- 206.057114 144.4
[M+NH4]+ 225.098213 157.2
[M+K]+ 246.027548 150.9
[M+H-H2O]+ 190.061650 133.2
[M+HCOO]- 252.062591 162.8
[M+CH3COO]- 266.078241 182.4
[M+Na-2H]- 228.039056 143.5
[M]+ 207.06384142 145.1
[M]- 207.06493858 145.1
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