CID 14514

2-acetyl-5-methylfuran

Structural Information

Molecular Formula
C7H8O2
SMILES
CC1=CC=C(O1)C(=O)C
InChI
InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChIKey
KEFJLCGVTHRGAH-UHFFFAOYSA-N
Compound name
1-(5-methylfuran-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7
References

1294
Patents

124.05243 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.059706 121.5
[M+Na]+ 147.041648 130.7
[M-H]- 123.045154 126.4
[M+NH4]+ 142.086253 144.5
[M+K]+ 163.015588 131.3
[M+H-H2O]+ 107.049690 117.1
[M+HCOO]- 169.050631 146.2
[M+CH3COO]- 183.066281 170.4
[M+Na-2H]- 145.027096 127.7
[M]+ 124.05188142 123.9
[M]- 124.05297858 123.9
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