CID 160267

3,5-diiodoaspirin

Structural Information

Molecular Formula

C₉H₆I₂O₄

SMILES

CC(=O)OC1=C(C=C(C=C1I)I)C(=O)O

InChI

InChI=1S/C9H6I2O4/c1-4(12)15-8-6(9(13)14)2-5(10)3-7(8)11/h2-3H,1H3,(H,13,14)

InChIKey

HDTQWKDSSYKXHP-UHFFFAOYSA-N

Compound name

2-acetyloxy-3,5-diiodobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 431.83554 Da
Monoisotopic Mass: 4.1
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]+	432.84282	158.4
[M+Na]+	454.82476	152.4
[M-H]-	430.82826	149.5
[M+NH4]+	449.86936	165.7
[M+K]+	470.79870	162.7
[M+H-H2O]+	414.83280	146.9
[M+HCOO]-	476.83374	168.6
[M+CH3COO]-	490.84939	207.4
[M+Na-2H]-	452.81021	143.1
[M]+	431.83499	155.4
[M]-	431.83609	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe