CID 2776936

647824-51-9

Structural Information

Molecular Formula

C₁₀H₁₆N₂O

SMILES

CC1=C(C(=NN1C(C)(C)C)C)C=O

InChI

InChI=1S/C10H16N2O/c1-7-9(6-13)8(2)12(11-7)10(3,4)5/h6H,1-5H3

InChIKey

WQHXOHHEPNBXMF-UHFFFAOYSA-N

Compound name

1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 180.12627 Da
Monoisotopic Mass: 1.4
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]+	181.13355	140.3
[M+Na]+	203.11549	150.9
[M-H]-	179.11899	142.2
[M+NH4]+	198.16009	160.6
[M+K]+	219.08943	149.2
[M+H-H2O]+	163.12353	134.6
[M+HCOO]-	225.12447	161.5
[M+CH3COO]-	239.14012	184.1
[M+Na-2H]-	201.10094	144.3
[M]+	180.12572	143.7
[M]-	180.12682	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe