CID 15180829

17760-03-1

Structural Information

Molecular Formula

C₇H₄BrCl₃

SMILES

C1=CC(=CC=C1C(Cl)(Cl)Cl)Br

InChI

InChI=1S/C7H4BrCl3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H

InChIKey

HYKCSUJRSCZRFZ-UHFFFAOYSA-N

Compound name

1-bromo-4-(trichloromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 271.8562 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]+	272.863476	141.7
[M+Na]+	294.845418	156.2
[M-H]-	270.848924	146.8
[M+NH4]+	289.890023	163.3
[M+K]+	310.819358	141.7
[M+H-H2O]+	254.853460	144.7
[M+HCOO]-	316.854401	148.4
[M+CH3COO]-	330.870051	190.5
[M+Na-2H]-	292.830866	149.7
[M]+	271.85565142	161.3
[M]-	271.85674858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe