CID 69596

672-57-1

Structural Information

Molecular Formula

C₇H₃ClF₃I

SMILES

C1=CC(=C(C=C1C(F)(F)F)I)Cl

InChI

InChI=1S/C7H3ClF3I/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H

InChIKey

SSLWFPKNYZEOTH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 163
Patents: 305.892 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]+	306.89928	145.6
[M+Na]+	328.88122	150.0
[M+NH4]+	323.92582	148.8
[M+K]+	344.85516	146.8
[M-H]-	304.88472	138.2
[M+Na-2H]-	326.86667	139.9
[M]+	305.89145	143.4
[M]-	305.89255	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe