CID 3024274

3-butoxy-2-oxobutyraldehyde

Structural Information

Molecular Formula
C8H14O3
SMILES
CCCCOC(C)C(=O)C=O
InChI
InChI=1S/C8H14O3/c1-3-4-5-11-7(2)8(10)6-9/h6-7H,3-5H2,1-2H3
InChIKey
OITUYDJHTTVPLA-UHFFFAOYSA-N
Compound name
3-butoxy-2-oxobutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 134.3
[M+Na]+ 181.083518 140.8
[M-H]- 157.087024 134.4
[M+NH4]+ 176.128123 155.2
[M+K]+ 197.057458 141.2
[M+H-H2O]+ 141.091560 129.5
[M+HCOO]- 203.092501 156.6
[M+CH3COO]- 217.108151 179.0
[M+Na-2H]- 179.068966 137.9
[M]+ 158.09375142 138.1
[M]- 158.09484858 138.1
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.