CID 45095868

154927-03-4

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CC(C)C1=C(C=NN1C)C=O

InChI

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

InChIKey

DJXHHRSOQBBFSU-UHFFFAOYSA-N

Compound name

1-methyl-5-propan-2-ylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 152.09496 Da
Monoisotopic Mass: 0.9
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	131.3
[M+Na]+	175.08418	141.0
[M-H]-	151.08768	132.8
[M+NH4]+	170.12878	152.1
[M+K]+	191.05812	139.8
[M+H-H2O]+	135.09222	124.8
[M+HCOO]-	197.09316	153.7
[M+CH3COO]-	211.10881	178.0
[M+Na-2H]-	173.06963	135.0
[M]+	152.09441	133.5
[M]-	152.09551	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe