CID 11205960

2-tert-butylpyrimidine-5-carbaldehyde

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

62
Patents

164.09496 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.102236 135.4
[M+Na]+ 187.084178 144.7
[M-H]- 163.087684 136.7
[M+NH4]+ 182.128783 153.9
[M+K]+ 203.058118 142.8
[M+H-H2O]+ 147.092220 128.8
[M+HCOO]- 209.093161 156.2
[M+CH3COO]- 223.108811 178.6
[M+Na-2H]- 185.069626 143.7
[M]+ 164.09441142 136.9
[M]- 164.09550858 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe