CID 113942276

1984559-61-6

Structural Information

Molecular Formula
C16H22O2
SMILES
CCC(C)CC(=O)C1=CC2=C(C=C1)OCC2(C)C
InChI
InChI=1S/C16H22O2/c1-5-11(2)8-14(17)12-6-7-15-13(9-12)16(3,4)10-18-15/h6-7,9,11H,5,8,10H2,1-4H3
InChIKey
BGXZQWRAFYQMHS-UHFFFAOYSA-N
Compound name
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.16199 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.169266 158.9
[M+Na]+ 269.151208 166.3
[M-H]- 245.154714 164.0
[M+NH4]+ 264.195813 180.2
[M+K]+ 285.125148 164.7
[M+H-H2O]+ 229.159250 154.0
[M+HCOO]- 291.160191 178.0
[M+CH3COO]- 305.175841 196.8
[M+Na-2H]- 267.136656 161.3
[M]+ 246.16144142 162.0
[M]- 246.16253858 162.0
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

No patent data available for this compound.