CID 70037

1-(2,4,6-trimethoxyphenyl)propan-1-one

Structural Information

Molecular Formula
C12H16O4
SMILES
CCC(=O)C1=C(C=C(C=C1OC)OC)OC
InChI
InChI=1S/C12H16O4/c1-5-9(13)12-10(15-3)6-8(14-2)7-11(12)16-4/h6-7H,5H2,1-4H3
InChIKey
QLYHTUKAVJKTQL-UHFFFAOYSA-N
Compound name
1-(2,4,6-trimethoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

224.10486 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 146.8
[M+Na]+ 247.094078 155.6
[M-H]- 223.097584 151.1
[M+NH4]+ 242.138683 165.7
[M+K]+ 263.068018 155.1
[M+H-H2O]+ 207.102120 140.8
[M+HCOO]- 269.103061 170.5
[M+CH3COO]- 283.118711 192.0
[M+Na-2H]- 245.079526 150.3
[M]+ 224.10431142 153.5
[M]- 224.10540858 153.5
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