CID 219388

1-(3,5-dimethoxyphenyl)-1-pentanone

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCC(=O)C1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C13H18O3/c1-4-5-6-13(14)10-7-11(15-2)9-12(8-10)16-3/h7-9H,4-6H2,1-3H3
InChIKey
XAOSSZOACCZAPC-UHFFFAOYSA-N
Compound name
1-(3,5-dimethoxyphenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

222.1256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 149.5
[M+Na]+ 245.114818 157.0
[M-H]- 221.118324 153.2
[M+NH4]+ 240.159423 168.3
[M+K]+ 261.088758 155.7
[M+H-H2O]+ 205.122860 143.3
[M+HCOO]- 267.123801 172.7
[M+CH3COO]- 281.139451 191.7
[M+Na-2H]- 243.100266 153.1
[M]+ 222.12505142 154.7
[M]- 222.12614858 154.7
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