CID 79499

5-iodovanillin

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1)C=O)I)O

InChI

InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3

InChIKey

FBBCSYADXYILEH-UHFFFAOYSA-N

Compound name

4-hydroxy-3-iodo-5-methoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 586
Patents: 277.944 Da
Monoisotopic Mass: 1.7
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]+	278.95128	144.0
[M+Na]+	300.93322	149.3
[M+NH4]+	295.97782	147.4
[M+K]+	316.90716	146.9
[M-H]-	276.93672	138.9
[M+Na-2H]-	298.91867	137.1
[M]+	277.94345	142.2
[M]-	277.94455	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe