CID 45923688

1174833-73-8

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

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

InChI

InChI=1S/C8H12N2O/c1-3-7(2)10-8(6-11)4-5-9-10/h4-7H,3H2,1-2H3

InChIKey

FJASWPVFUDBYMH-UHFFFAOYSA-N

Compound name

2-butan-2-ylpyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 152.09496 Da
Monoisotopic Mass: 1.3
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	132.0
[M+Na]+	175.08418	140.7
[M-H]-	151.08768	133.1
[M+NH4]+	170.12878	152.5
[M+K]+	191.05812	139.6
[M+H-H2O]+	135.09222	125.2
[M+HCOO]-	197.09316	154.4
[M+CH3COO]-	211.10881	176.9
[M+Na-2H]-	173.06963	136.4
[M]+	152.09441	133.8
[M]-	152.09551	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe