CID 19620085

1-isopropyl-3-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CC1=NN(C=C1C=O)C(C)C

InChI

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

InChIKey

BHBXFMBLZVNXDT-UHFFFAOYSA-N

Compound name

3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 152.09496 Da
Monoisotopic Mass: 0.8
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	132.8
[M+Na]+	175.08418	144.5
[M+NH4]+	170.12878	140.3
[M+K]+	191.05812	141.0
[M-H]-	151.08768	132.7
[M+Na-2H]-	173.06963	137.6
[M]+	152.09441	134.3
[M]-	152.09551	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe