CID 100771

Obovatol

Structural Information

Molecular Formula
C18H18O3
SMILES
C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C
InChI
InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2
InChIKey
OPGPFZQBCIAFLI-UHFFFAOYSA-N
Compound name
5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

280
Patents

282.12558 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13286 165.2
[M+Na]+ 305.11480 173.3
[M-H]- 281.11830 169.6
[M+NH4]+ 300.15940 180.1
[M+K]+ 321.08874 167.4
[M+H-H2O]+ 265.12284 158.1
[M+HCOO]- 327.12378 186.2
[M+CH3COO]- 341.13943 198.3
[M+Na-2H]- 303.10025 167.4
[M]+ 282.12503 166.5
[M]- 282.12613 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