CID 6436484

Isomyristicin

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

C/C=C/C1=CC2=C(C(=C1)OC)OCO2

InChI

InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+

InChIKey

DHUZAAUGHUHIDS-ONEGZZNKSA-N

Compound name

4-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 4383
Patents: 192.07864 Da
Monoisotopic Mass: 2.7
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]+	193.085916	138.9
[M+Na]+	215.067858	148.2
[M-H]-	191.071364	145.1
[M+NH4]+	210.112463	159.2
[M+K]+	231.041798	148.2
[M+H-H2O]+	175.075900	134.2
[M+HCOO]-	237.076841	161.1
[M+CH3COO]-	251.092491	182.1
[M+Na-2H]-	213.053306	146.3
[M]+	192.07809142	143.2
[M]-	192.07918858	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe