CID 579675

1-(3,5-dimethylfuran-2-yl)ethanone

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

0
References

72
Patents

138.06808 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 126.5
[M+Na]+ 161.05730 138.6
[M+NH4]+ 156.10190 135.0
[M+K]+ 177.03124 135.6
[M-H]- 137.06080 129.0
[M+Na-2H]- 159.04275 131.4
[M]+ 138.06753 128.9
[M]- 138.06863 128.9
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