CID 3009228

Schembl29467733

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)C)OC
InChI
InChI=1S/C14H18O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9H,7H2,1-4H3
InChIKey
BVWCFOXBDSMXEP-UHFFFAOYSA-N
Compound name
1-(5-acetyl-2-methoxyphenyl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

462
Patents

234.1256 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 152.1
[M+Na]+ 257.11482 159.0
[M-H]- 233.11832 155.8
[M+NH4]+ 252.15942 170.2
[M+K]+ 273.08876 157.8
[M+H-H2O]+ 217.12286 146.1
[M+HCOO]- 279.12380 173.1
[M+CH3COO]- 293.13945 195.7
[M+Na-2H]- 255.10027 152.8
[M]+ 234.12505 155.7
[M]- 234.12615 155.7
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.