CID 4139276

1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1=CC(=C(C=C1)O)C(=O)CCC(=O)C2=C(C=CC(=C2)C)O
InChI
InChI=1S/C18H18O4/c1-11-3-5-15(19)13(9-11)17(21)7-8-18(22)14-10-12(2)4-6-16(14)20/h3-6,9-10,19-20H,7-8H2,1-2H3
InChIKey
IXLWDOWATMXBRE-UHFFFAOYSA-N
Compound name
1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

298.1205 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.127776 167.9
[M+Na]+ 321.109718 175.2
[M-H]- 297.113224 172.5
[M+NH4]+ 316.154323 181.9
[M+K]+ 337.083658 171.2
[M+H-H2O]+ 281.117760 160.8
[M+HCOO]- 343.118701 187.1
[M+CH3COO]- 357.134351 202.3
[M+Na-2H]- 319.095166 167.8
[M]+ 298.11995142 169.4
[M]- 298.12104858 169.4
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