CID 71580865

Isomagnaldehyde

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

C=CCC1=CC=C(C=C1)OC2=C(C=C(C=C2)C=O)O

InChI

InChI=1S/C16H14O3/c1-2-3-12-4-7-14(8-5-12)19-16-9-6-13(11-17)10-15(16)18/h2,4-11,18H,1,3H2

InChIKey

NULLTEXOKIQKBN-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(4-prop-2-enylphenoxy)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 254.0943 Da
Monoisotopic Mass: 3.6
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]+	255.10158	155.9
[M+Na]+	277.08352	164.5
[M-H]-	253.08702	161.7
[M+NH4]+	272.12812	172.4
[M+K]+	293.05746	159.8
[M+H-H2O]+	237.09156	148.7
[M+HCOO]-	299.09250	179.2
[M+CH3COO]-	313.10815	193.4
[M+Na-2H]-	275.06897	160.4
[M]+	254.09375	157.9
[M]-	254.09485	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe