CID 2729481

1,5-bis(2,5-dimethoxyphenyl)pentane-1,5-dione

Structural Information

Molecular Formula
C21H24O6
SMILES
COC1=CC(=C(C=C1)OC)C(=O)CCCC(=O)C2=C(C=CC(=C2)OC)OC
InChI
InChI=1S/C21H24O6/c1-24-14-8-10-20(26-3)16(12-14)18(22)6-5-7-19(23)17-13-15(25-2)9-11-21(17)27-4/h8-13H,5-7H2,1-4H3
InChIKey
BXZTVDWJXIYBAO-UHFFFAOYSA-N
Compound name
1,5-bis(2,5-dimethoxyphenyl)pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

372.1573 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.164576 186.6
[M+Na]+ 395.146518 193.0
[M-H]- 371.150024 193.2
[M+NH4]+ 390.191123 198.6
[M+K]+ 411.120458 191.5
[M+H-H2O]+ 355.154560 177.7
[M+HCOO]- 417.155501 208.1
[M+CH3COO]- 431.171151 220.1
[M+Na-2H]- 393.131966 186.0
[M]+ 372.15675142 195.6
[M]- 372.15784858 195.6
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

No patent data available for this compound.