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]+ 159.13796 136.1
[M+Na]+ 181.11990 143.5
[M-H]- 157.12340 136.7
[M+NH4]+ 176.16450 157.7
[M+K]+ 197.09384 143.7
[M+H-H2O]+ 141.12794 132.6
[M+HCOO]- 203.12888 156.7
[M+CH3COO]- 217.14453 179.4
[M+Na-2H]- 179.10535 143.3
[M]+ 158.13013 139.9
[M]- 158.13123 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.