CID 9443

2,4-dichlorobenzotrifluoride

Structural Information

Molecular Formula

C₇H₃Cl₂F₃

SMILES

C1=CC(=C(C=C1Cl)Cl)C(F)(F)F

InChI

InChI=1S/C7H3Cl2F3/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H

InChIKey

KALSHRGEFLVFHE-UHFFFAOYSA-N

Compound name

2,4-dichloro-1-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 449
Patents: 213.95639 Da
Monoisotopic Mass: 4.2
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]+	214.96367	131.8
[M+Na]+	236.94561	143.7
[M-H]-	212.94911	131.6
[M+NH4]+	231.99021	152.3
[M+K]+	252.91955	137.9
[M+H-H2O]+	196.95365	126.2
[M+HCOO]-	258.95459	142.7
[M+CH3COO]-	272.97024	184.3
[M+Na-2H]-	234.93106	137.5
[M]+	213.95584	130.8
[M]-	213.95694	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe