CID 67099948

Schembl1627280

Structural Information

Molecular Formula

C₈H₆ClIO₂

SMILES

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

InChI

InChI=1S/C8H6ClIO2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)

InChIKey

FCRMRZUIXQYXJE-UHFFFAOYSA-N

Compound name

2-(3-chloro-2-iodophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 295.9101 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]+	296.91738	142.9
[M+Na]+	318.89932	145.5
[M-H]-	294.90282	138.7
[M+NH4]+	313.94392	158.1
[M+K]+	334.87326	147.5
[M+H-H2O]+	278.90736	135.1
[M+HCOO]-	340.90830	156.3
[M+CH3COO]-	354.92395	187.3
[M+Na-2H]-	316.88477	135.7
[M]+	295.90955	142.3
[M]-	295.91065	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe