CID 26985436

345226-19-9

Structural Information

Molecular Formula

C₇H₃ClF₃IO

SMILES

C1=CC(=C(C=C1OC(F)(F)F)Cl)I

InChI

InChI=1S/C7H3ClF3IO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H

InChIKey

NFAJTTNPYSKSCV-UHFFFAOYSA-N

Compound name

2-chloro-1-iodo-4-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 321.88693 Da
Monoisotopic Mass: 4.4
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]+	322.89421	140.3
[M+Na]+	344.87615	144.4
[M-H]-	320.87965	133.9
[M+NH4]+	339.92075	155.4
[M+K]+	360.85009	146.3
[M+H-H2O]+	304.88419	130.2
[M+HCOO]-	366.88513	151.6
[M+CH3COO]-	380.90078	192.6
[M+Na-2H]-	342.86160	134.6
[M]+	321.88638	137.3
[M]-	321.88748	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe