CID 53419612

Methyl 3-iodo-5-(trifluoromethyl)benzoate

Structural Information

Molecular Formula

C₉H₆F₃IO₂

SMILES

COC(=O)C1=CC(=CC(=C1)I)C(F)(F)F

InChI

InChI=1S/C9H6F3IO2/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h2-4H,1H3

InChIKey

VHCWLJYCHDIIEA-UHFFFAOYSA-N

Compound name

methyl 3-iodo-5-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 329.93646 Da
Monoisotopic Mass: 3.3
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]+	330.94374	160.7
[M+Na]+	352.92568	163.0
[M+NH4]+	347.97028	162.0
[M+K]+	368.89962	161.1
[M-H]-	328.92918	151.9
[M+Na-2H]-	350.91113	152.6
[M]+	329.93591	157.3
[M]-	329.93701	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe