CID 131231073

3-(tert-butoxy)-2,2-dimethylpropanal

Structural Information

Molecular Formula
C9H18O2
SMILES
CC(C)(C)OCC(C)(C)C=O
InChI
InChI=1S/C9H18O2/c1-8(2,3)11-7-9(4,5)6-10/h6H,7H2,1-5H3
InChIKey
KUPFJJVLDPRCID-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.13068 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 136.1
[M+Na]+ 181.119898 143.5
[M-H]- 157.123404 136.7
[M+NH4]+ 176.164503 157.7
[M+K]+ 197.093838 143.7
[M+H-H2O]+ 141.127940 132.6
[M+HCOO]- 203.128881 156.7
[M+CH3COO]- 217.144531 179.4
[M+Na-2H]- 179.105346 143.3
[M]+ 158.13013142 139.9
[M]- 158.13122858 139.9
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

No patent data available for this compound.