CID 11959029

3,5-diethyl-1-bromobenzene

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

CCC1=CC(=CC(=C1)Br)CC

InChI

InChI=1S/C10H13Br/c1-3-8-5-9(4-2)7-10(11)6-8/h5-7H,3-4H2,1-2H3

InChIKey

GJZCXWCBZPSQEV-UHFFFAOYSA-N

Compound name

1-bromo-3,5-diethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 212.02007 Da
Monoisotopic Mass: 4.2
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]+	213.027346	138.3
[M+Na]+	235.009288	150.4
[M-H]-	211.012794	145.0
[M+NH4]+	230.053893	161.3
[M+K]+	250.983228	139.4
[M+H-H2O]+	195.017330	139.0
[M+HCOO]-	257.018271	160.1
[M+CH3COO]-	271.033921	187.0
[M+Na-2H]-	232.994736	145.7
[M]+	212.01952142	157.9
[M]-	212.02061858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe