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]+ 212.10297 145.1
[M+Na]+ 234.08491 154.7
[M-H]- 210.08841 147.4
[M+NH4]+ 229.12951 163.1
[M+K]+ 250.05885 149.4
[M+H-H2O]+ 194.09295 143.8
[M+HCOO]- 256.09389 167.8
[M+CH3COO]- 270.10954 182.1
[M+Na-2H]- 232.07036 152.0
[M]+ 211.09514 146.5
[M]- 211.09624 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.