CID 11205960

104461-06-5

Structural Information

Molecular Formula

C₉H₁₂N₂O

SMILES

CC(C)(C)C1=NC=C(C=N1)C=O

InChI

InChI=1S/C9H12N2O/c1-9(2,3)8-10-4-7(6-12)5-11-8/h4-6H,1-3H3

InChIKey

UYCUWGSMCUCDQS-UHFFFAOYSA-N

Compound name

2-tert-butylpyrimidine-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 164.09496 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]+	165.10224	135.4
[M+Na]+	187.08418	144.7
[M-H]-	163.08768	136.7
[M+NH4]+	182.12878	153.9
[M+K]+	203.05812	142.8
[M+H-H2O]+	147.09222	128.8
[M+HCOO]-	209.09316	156.2
[M+CH3COO]-	223.10881	178.6
[M+Na-2H]-	185.06963	143.7
[M]+	164.09441	136.9
[M]-	164.09551	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe