CID 4657519

40734-55-2

Structural Information

Molecular Formula

C₁₂H₁₇Br

SMILES

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

InChI

InChI=1S/C12H17Br/c1-8(2)10-5-6-12(13)11(7-10)9(3)4/h5-9H,1-4H3

InChIKey

IFFXIIMYNILLPT-UHFFFAOYSA-N

Compound name

1-bromo-2,4-di(propan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 240.05136 Da
Monoisotopic Mass: 4.9
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]+	241.058636	148.4
[M+Na]+	263.040578	159.1
[M-H]-	239.044084	154.8
[M+NH4]+	258.085183	170.2
[M+K]+	279.014518	148.4
[M+H-H2O]+	223.048620	148.8
[M+HCOO]-	285.049561	167.6
[M+CH3COO]-	299.065211	194.2
[M+Na-2H]-	261.026026	152.3
[M]+	240.05081142	167.4
[M]-	240.05190858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe