CID 621179

2,4-dichloro-5-nitrobenzotrifluoride

Structural Information

Molecular Formula

C₇H₂Cl₂F₃NO₂

SMILES

C1=C(C(=CC(=C1[N+](=O)[O-])Cl)Cl)C(F)(F)F

InChI

InChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H

InChIKey

VLVNHMVSVDVAOA-UHFFFAOYSA-N

Compound name

1,5-dichloro-2-nitro-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 234
Patents: 258.94147 Da
Monoisotopic Mass: 3.9
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]+	259.94875	141.6
[M+Na]+	281.93069	152.5
[M-H]-	257.93419	141.3
[M+NH4]+	276.97529	159.3
[M+K]+	297.90463	143.6
[M+H-H2O]+	241.93873	140.8
[M+HCOO]-	303.93967	153.7
[M+CH3COO]-	317.95532	186.5
[M+Na-2H]-	279.91614	147.5
[M]+	258.94092	140.1
[M]-	258.94202	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe