CID 68843698

960305-14-0

Structural Information

Molecular Formula

C₇H₅BrCl₂

SMILES

CC1=CC(=C(C(=C1)Br)Cl)Cl

InChI

InChI=1S/C7H5BrCl2/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,1H3

InChIKey

CEOHKQQUAYAZNB-UHFFFAOYSA-N

Compound name

1-bromo-2,3-dichloro-5-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 224
Patents: 237.89517 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]+	238.90245	133.7
[M+Na]+	260.88439	149.4
[M-H]-	236.88789	140.2
[M+NH4]+	255.92899	157.1
[M+K]+	276.85833	135.5
[M+H-H2O]+	220.89243	136.5
[M+HCOO]-	282.89337	147.1
[M+CH3COO]-	296.90902	187.7
[M+Na-2H]-	258.86984	141.1
[M]+	237.89462	155.0
[M]-	237.89572	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe