CID 2736612

3-chloro-4-iodobenzotrifluoride

Structural Information

Molecular Formula

C₇H₃ClF₃I

SMILES

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

InChI

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

InChIKey

ULJRBVGSKAKZKQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 153
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	135.7
[M+Na]+	328.88122	139.9
[M-H]-	304.88472	129.4
[M+NH4]+	323.92582	151.5
[M+K]+	344.85516	141.3
[M+H-H2O]+	288.88926	125.9
[M+HCOO]-	350.89020	146.9
[M+CH3COO]-	364.90585	190.8
[M+Na-2H]-	326.86667	130.1
[M]+	305.89145	131.4
[M]-	305.89255	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe