CID 61527

3-acetyl-2,5-dimethylfuran

Structural Information

Molecular Formula
C8H10O2
SMILES
CC1=CC(=C(O1)C)C(=O)C
InChI
InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChIKey
KBSVBCHYXYXDAG-UHFFFAOYSA-N
Compound name
1-(2,5-dimethylfuran-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

445
Patents

138.06808 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 125.2
[M+Na]+ 161.05730 135.0
[M-H]- 137.06080 130.4
[M+NH4]+ 156.10190 148.1
[M+K]+ 177.03124 135.4
[M+H-H2O]+ 121.06534 121.0
[M+HCOO]- 183.06628 149.6
[M+CH3COO]- 197.08193 174.6
[M+Na-2H]- 159.04275 130.3
[M]+ 138.06753 128.5
[M]- 138.06863 128.5
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