CID 43840551

1-(5,6-dimethyl-1-benzofuran-2-yl)ethan-1-one

Structural Information

Molecular Formula
C12H12O2
SMILES
CC1=CC2=C(C=C1C)OC(=C2)C(=O)C
InChI
InChI=1S/C12H12O2/c1-7-4-10-6-11(9(3)13)14-12(10)5-8(7)2/h4-6H,1-3H3
InChIKey
IGXOMTVOOXTCKI-UHFFFAOYSA-N
Compound name
1-(5,6-dimethyl-1-benzofuran-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

188.08372 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 137.2
[M+Na]+ 211.07294 148.7
[M-H]- 187.07644 143.8
[M+NH4]+ 206.11754 159.4
[M+K]+ 227.04688 147.1
[M+H-H2O]+ 171.08098 132.5
[M+HCOO]- 233.08192 161.6
[M+CH3COO]- 247.09757 185.0
[M+Na-2H]- 209.05839 143.2
[M]+ 188.08317 142.6
[M]- 188.08427 142.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe