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]+ 247.16927 158.9
[M+Na]+ 269.15121 166.3
[M-H]- 245.15471 164.0
[M+NH4]+ 264.19581 180.2
[M+K]+ 285.12515 164.7
[M+H-H2O]+ 229.15925 154.0
[M+HCOO]- 291.16019 178.0
[M+CH3COO]- 305.17584 196.8
[M+Na-2H]- 267.13666 161.3
[M]+ 246.16144 162.0
[M]- 246.16254 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.