CID 2757295

817172-31-9

Structural Information

Molecular Formula
C9H13N3O3
SMILES
CC(C)(C)C1=NN(C(=C1[N+](=O)[O-])C=O)C
InChI
InChI=1S/C9H13N3O3/c1-9(2,3)8-7(12(14)15)6(5-13)11(4)10-8/h5H,1-4H3
InChIKey
JRNHTVSDVAZTAJ-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.09569 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.102966 145.1
[M+Na]+ 234.084908 154.7
[M-H]- 210.088414 147.4
[M+NH4]+ 229.129513 163.1
[M+K]+ 250.058848 149.4
[M+H-H2O]+ 194.092950 143.8
[M+HCOO]- 256.093891 167.8
[M+CH3COO]- 270.109541 182.1
[M+Na-2H]- 232.070356 152.0
[M]+ 211.09514142 146.5
[M]- 211.09623858 146.5
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

No patent data available for this compound.