CID 81368

6942-99-0

Structural Information

Molecular Formula

C₉H₁₀Br₂

SMILES

CC1=CC(=C(C(=C1Br)C)Br)C

InChI

InChI=1S/C9H10Br2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,1-3H3

InChIKey

CIHJFEWFZJQTFE-UHFFFAOYSA-N

Compound name

2,4-dibromo-1,3,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 131
Patents: 275.91492 Da
Monoisotopic Mass: 4.4
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]+	276.92220	135.8
[M+Na]+	298.90414	148.5
[M-H]-	274.90764	143.4
[M+NH4]+	293.94874	156.5
[M+K]+	314.87808	133.0
[M+H-H2O]+	258.91218	144.4
[M+HCOO]-	320.91312	152.4
[M+CH3COO]-	334.92877	203.5
[M+Na-2H]-	296.88959	142.3
[M]+	275.91437	170.7
[M]-	275.91547	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe