CID 10039637

Tetrahydroobvatol

Structural Information

Molecular Formula

C₁₈H₂₂O₃

SMILES

CCCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CCC

InChI

InChI=1S/C18H22O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h7-12,19-20H,3-6H2,1-2H3

InChIKey

OGJJXRXSJDUVGA-UHFFFAOYSA-N

Compound name

5-propyl-3-(4-propylphenoxy)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 286.1569 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.16418	167.9
[M+Na]+	309.14612	175.4
[M-H]-	285.14962	172.2
[M+NH4]+	304.19072	182.8
[M+K]+	325.12006	170.7
[M+H-H2O]+	269.15416	160.6
[M+HCOO]-	331.15510	188.5
[M+CH3COO]-	345.17075	199.8
[M+Na-2H]-	307.13157	170.0
[M]+	286.15635	170.5
[M]-	286.15745	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe