CID 14505

2-acetylfuran

Structural Information

Molecular Formula
C6H6O2
SMILES
CC(=O)C1=CC=CO1
InChI
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKey
IEMMBWWQXVXBEU-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

58
References

8941
Patents

110.03678 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.04406 117.6
[M+Na]+ 133.02600 126.3
[M-H]- 109.02950 122.3
[M+NH4]+ 128.07060 140.9
[M+K]+ 148.99994 127.2
[M+H-H2O]+ 93.034040 113.1
[M+HCOO]- 155.03498 142.6
[M+CH3COO]- 169.05063 166.3
[M+Na-2H]- 131.01145 125.0
[M]+ 110.03623 119.3
[M]- 110.03733 119.3
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