CID 53426546

4-acetyl-2,5-dimethylfuran-3(2h)-one

Structural Information

Molecular Formula
C8H10O3
SMILES
CC1C(=O)C(=C(O1)C)C(=O)C
InChI
InChI=1S/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3
InChIKey
PAQLUNHARDKSPD-UHFFFAOYSA-N
Compound name
4-acetyl-2,5-dimethylfuran-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

50
Patents

154.06299 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 127.6
[M+Na]+ 177.052208 137.5
[M-H]- 153.055714 132.8
[M+NH4]+ 172.096813 149.9
[M+K]+ 193.026148 137.9
[M+H-H2O]+ 137.060250 123.6
[M+HCOO]- 199.061191 151.0
[M+CH3COO]- 213.076841 177.4
[M+Na-2H]- 175.037656 131.2
[M]+ 154.06244142 130.6
[M]- 154.06353858 130.6
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

patents stripe