CID 13029207

35694-75-8

Structural Information

Molecular Formula

C₁₀H₁₂Br₂

SMILES

C1=CC=C(C=C1)CC(CBr)CBr

InChI

InChI=1S/C10H12Br2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2

InChIKey

XFUUFBLWGWFPHO-UHFFFAOYSA-N

Compound name

[3-bromo-2-(bromomethyl)propyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 289.93057 Da
Monoisotopic Mass: 4.0
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	144.8
[M+Na]+	312.919788	154.2
[M-H]-	288.923294	151.1
[M+NH4]+	307.964393	164.1
[M+K]+	328.893728	138.9
[M+H-H2O]+	272.927830	153.0
[M+HCOO]-	334.928771	160.3
[M+CH3COO]-	348.944421	203.0
[M+Na-2H]-	310.905236	151.7
[M]+	289.93002142	178.4
[M]-	289.93111858	178.4

Literature stripe

literature stripe

Patent stripe

patents stripe