CID 139922240

Refchem:498175

Structural Information

Molecular Formula

C₁₀H₁₂Br₂

SMILES

CC1=CC(=C(C(=C1C)Br)C)CBr

InChI

InChI=1S/C10H12Br2/c1-6-4-9(5-11)8(3)10(12)7(6)2/h4H,5H2,1-3H3

InChIKey

DJIMZFVKDFEFQA-UHFFFAOYSA-N

Compound name

3-bromo-1-(bromomethyl)-2,4,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.93057 Da
Monoisotopic Mass: 4.3
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]+	290.937846	140.0
[M+Na]+	312.919788	152.4
[M-H]-	288.923294	147.4
[M+NH4]+	307.964393	160.3
[M+K]+	328.893728	136.7
[M+H-H2O]+	272.927830	148.4
[M+HCOO]-	334.928771	156.3
[M+CH3COO]-	348.944421	205.8
[M+Na-2H]-	310.905236	146.1
[M]+	289.93002142	175.1
[M]-	289.93111858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.