CID 45489830

Propanoyl butanoate

Structural Information

Molecular Formula
C7H12O3
SMILES
CCCC(=O)OC(=O)CC
InChI
InChI=1S/C7H12O3/c1-3-5-7(9)10-6(8)4-2/h3-5H2,1-2H3
InChIKey
CVEMRMYVCNTJJV-UHFFFAOYSA-N
Compound name
propanoyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1012
Patents

144.07864 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 130.8
[M+Na]+ 167.06786 140.3
[M+NH4]+ 162.11246 137.6
[M+K]+ 183.04180 136.1
[M-H]- 143.07136 129.0
[M+Na-2H]- 165.05331 133.4
[M]+ 144.07809 131.3
[M]- 144.07919 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe