CID 67772502

Trimethoxybenzylidene pentanedione

Structural Information

Molecular Formula
C15H18O5
SMILES
CC(=O)C(=CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)C
InChI
InChI=1S/C15H18O5/c1-9(16)12(10(2)17)6-11-7-13(18-3)15(20-5)14(8-11)19-4/h6-8H,1-5H3
InChIKey
ATNSJLDBJQDEBF-UHFFFAOYSA-N
Compound name
3-[(3,4,5-trimethoxyphenyl)methylidene]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

72
Patents

278.11542 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 160.0
[M+Na]+ 301.10464 167.5
[M-H]- 277.10814 163.9
[M+NH4]+ 296.14924 176.3
[M+K]+ 317.07858 166.8
[M+H-H2O]+ 261.11268 153.7
[M+HCOO]- 323.11362 181.3
[M+CH3COO]- 337.12927 202.6
[M+Na-2H]- 299.09009 159.7
[M]+ 278.11487 166.5
[M]- 278.11597 166.5
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