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

9
Patents

207.06439 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.07167 140.3
[M+Na]+ 230.05361 152.0
[M-H]- 206.05711 144.4
[M+NH4]+ 225.09821 157.2
[M+K]+ 246.02755 150.9
[M+H-H2O]+ 190.06165 133.2
[M+HCOO]- 252.06259 162.8
[M+CH3COO]- 266.07824 182.4
[M+Na-2H]- 228.03906 143.5
[M]+ 207.06384 145.1
[M]- 207.06494 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