CID 10955710

59771-01-6

Structural Information

Molecular Formula

C₁₂H₁₇Br

SMILES

CC(C)CC1=CC=C(C=C1)C(C)Br

InChI

InChI=1S/C12H17Br/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10H,8H2,1-3H3

InChIKey

WHSROYYJBJDRBV-UHFFFAOYSA-N

Compound name

1-(1-bromoethyl)-4-(2-methylpropyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 240.05136 Da
Monoisotopic Mass: 4.5
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]+	241.05864	149.6
[M+Na]+	263.04058	159.5
[M-H]-	239.04408	155.7
[M+NH4]+	258.08518	171.1
[M+K]+	279.01452	148.7
[M+H-H2O]+	223.04862	149.8
[M+HCOO]-	285.04956	168.8
[M+CH3COO]-	299.06521	193.2
[M+Na-2H]-	261.02603	154.1
[M]+	240.05081	168.3
[M]-	240.05191	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe