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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	212.10297	144.0
[M+Na]+	234.08491	155.4
[M+NH4]+	229.12951	150.0
[M+K]+	250.05885	156.0
[M-H]-	210.08841	144.0
[M+Na-2H]-	232.07036	147.5
[M]+	211.09514	145.3
[M]-	211.09624	145.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.