CID 228583

2-furylacetone

Structural Information

Molecular Formula
C7H8O2
SMILES
CC(=O)CC1=CC=CO1
InChI
InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChIKey
IQOJTGSBENZIOL-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

294
Patents

124.05243 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.05971 122.5
[M+Na]+ 147.04165 130.7
[M-H]- 123.04515 127.0
[M+NH4]+ 142.08625 145.2
[M+K]+ 163.01559 131.4
[M+H-H2O]+ 107.04969 117.7
[M+HCOO]- 169.05063 147.2
[M+CH3COO]- 183.06628 169.3
[M+Na-2H]- 145.02710 129.3
[M]+ 124.05188 124.5
[M]- 124.05298 124.5
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