CID 74240

1646-53-3

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

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

InChI

InChI=1S/C10H13Br/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3

InChIKey

WJKBPTLQJXKEHC-UHFFFAOYSA-N

Compound name

3-bromo-1,2,4,5-tetramethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 212.02007 Da
Monoisotopic Mass: 4.1
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]+	213.02735	136.7
[M+Na]+	235.00929	142.3
[M+NH4]+	230.05389	142.9
[M+K]+	250.98323	141.0
[M-H]-	211.01279	138.7
[M+Na-2H]-	232.99474	141.1
[M]+	212.01952	137.1
[M]-	212.02062	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe