CID 21258

4-oxopentyl acetate

Structural Information

Molecular Formula
C7H12O3
SMILES
CC(=O)CCCOC(=O)C
InChI
InChI=1S/C7H12O3/c1-6(8)4-3-5-10-7(2)9/h3-5H2,1-2H3
InChIKey
QYAHGDMPUORRQD-UHFFFAOYSA-N
Compound name
4-oxopentyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

649
Patents

144.07864 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 129.7
[M+Na]+ 167.06786 136.8
[M-H]- 143.07136 130.1
[M+NH4]+ 162.11246 151.3
[M+K]+ 183.04180 137.5
[M+H-H2O]+ 127.07590 125.2
[M+HCOO]- 189.07684 152.4
[M+CH3COO]- 203.09249 175.3
[M+Na-2H]- 165.05331 133.9
[M]+ 144.07809 133.1
[M]- 144.07919 133.1
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