CID 15172937

1-(2,4,5-trimethoxyphenyl)-1,2-propanedione

Structural Information

Molecular Formula
C12H14O5
SMILES
CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC
InChI
InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3
InChIKey
UUZQHDNTPXKEID-UHFFFAOYSA-N
Compound name
1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

238.08412 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09140 147.7
[M+Na]+ 261.07334 156.4
[M-H]- 237.07684 152.0
[M+NH4]+ 256.11794 165.8
[M+K]+ 277.04728 156.4
[M+H-H2O]+ 221.08138 141.7
[M+HCOO]- 283.08232 170.8
[M+CH3COO]- 297.09797 194.2
[M+Na-2H]- 259.05879 150.1
[M]+ 238.08357 154.6
[M]- 238.08467 154.6
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