CID 3159701

1001020-17-2

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CC(C)(C)C1=C(C=NN1)C=O

InChI

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

InChIKey

JQCJTNPAWAQSFC-UHFFFAOYSA-N

Compound name

5-tert-butyl-1H-pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 152.09496 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]+	153.10224	133.5
[M+Na]+	175.08418	142.6
[M-H]-	151.08768	133.6
[M+NH4]+	170.12878	153.6
[M+K]+	191.05812	140.5
[M+H-H2O]+	135.09222	127.7
[M+HCOO]-	197.09316	153.9
[M+CH3COO]-	211.10881	173.0
[M+Na-2H]-	173.06963	139.3
[M]+	152.09441	133.5
[M]-	152.09551	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe