CID 805460

315232-56-5

Structural Information

Molecular Formula
C18H20O4
SMILES
CCCC1=CC=C(C=C1)OCC(=O)C2=C(C(=C(C=C2)O)C)O
InChI
InChI=1S/C18H20O4/c1-3-4-13-5-7-14(8-6-13)22-11-17(20)15-9-10-16(19)12(2)18(15)21/h5-10,19,21H,3-4,11H2,1-2H3
InChIKey
UTWJMUPFYHYKQT-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxy-3-methylphenyl)-2-(4-propylphenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

300.13617 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.143446 169.6
[M+Na]+ 323.125388 177.0
[M-H]- 299.128894 174.1
[M+NH4]+ 318.169993 183.7
[M+K]+ 339.099328 172.9
[M+H-H2O]+ 283.133430 162.2
[M+HCOO]- 345.134371 189.6
[M+CH3COO]- 359.150021 202.1
[M+Na-2H]- 321.110836 170.6
[M]+ 300.13562142 172.4
[M]- 300.13671858 172.4
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