CID 87317

Zinniol

Structural Information

Molecular Formula

C₁₅H₂₂O₄

SMILES

CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)C

InChI

InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3

InChIKey

DUMQPTRUYCCSEZ-UHFFFAOYSA-N

Compound name

[2-(hydroxymethyl)-3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 43
Patents: 266.1518 Da
Monoisotopic Mass: 2.0
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]+	267.159076	161.8
[M+Na]+	289.141018	169.4
[M-H]-	265.144524	163.1
[M+NH4]+	284.185623	178.0
[M+K]+	305.114958	166.5
[M+H-H2O]+	249.149060	156.0
[M+HCOO]-	311.150001	181.4
[M+CH3COO]-	325.165651	196.6
[M+Na-2H]-	287.126466	162.0
[M]+	266.15125142	166.1
[M]-	266.15234858	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe