CID 109466

Butanal, 3-(heptyloxy)-2-oxo-

Structural Information

Molecular Formula
C11H20O3
SMILES
CCCCCCCOC(C)C(=O)C=O
InChI
InChI=1S/C11H20O3/c1-3-4-5-6-7-8-14-10(2)11(13)9-12/h9-10H,3-8H2,1-2H3
InChIKey
IBBSMXUZKRPJRG-UHFFFAOYSA-N
Compound name
3-heptoxy-2-oxobutanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

200.14125 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.148526 148.4
[M+Na]+ 223.130468 153.7
[M-H]- 199.133974 148.0
[M+NH4]+ 218.175073 167.6
[M+K]+ 239.104408 153.3
[M+H-H2O]+ 183.138510 143.0
[M+HCOO]- 245.139451 169.7
[M+CH3COO]- 259.155101 188.1
[M+Na-2H]- 221.115916 150.4
[M]+ 200.14070142 153.3
[M]- 200.14179858 153.3
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.