CID 14510324

1-tert-butyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CC(C)(C)N1C=C(C=N1)C=O

InChI

InChI=1S/C8H12N2O/c1-8(2,3)10-5-7(6-11)4-9-10/h4-6H,1-3H3

InChIKey

KXRJDLZPCNTHJN-UHFFFAOYSA-N

Compound name

1-tert-butylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 152.09496 Da
Monoisotopic Mass: 0.6
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]+	153.10224	133.0
[M+Na]+	175.08418	144.3
[M+NH4]+	170.12878	140.3
[M+K]+	191.05812	141.1
[M-H]-	151.08768	132.4
[M+Na-2H]-	173.06963	138.3
[M]+	152.09441	134.3
[M]-	152.09551	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe