CID 53404205

626250-55-3

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)CBr)I

InChI

InChI=1S/C8H8BrI/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,5H2,1H3

InChIKey

KGNUABJQDUDQQY-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-2-iodo-1-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 309.8854 Da
Monoisotopic Mass: 3.5
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]+	310.89268	141.3
[M+Na]+	332.87462	140.0
[M+NH4]+	327.91922	143.7
[M+K]+	348.84856	141.3
[M-H]-	308.87812	137.6
[M+Na-2H]-	330.86007	135.3
[M]+	309.88485	138.2
[M]-	309.88595	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe