CID 2326691

1605-17-0

Structural Information

Molecular Formula

C₁₂H₁₃Br

SMILES

C1CCC(=CC1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C12H13Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h4,6-9H,1-3,5H2

InChIKey

ISODRHQFKANYIX-UHFFFAOYSA-N

Compound name

1-bromo-4-(cyclohexen-1-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 236.02007 Da
Monoisotopic Mass: 5.2
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]+	237.02735	146.0
[M+Na]+	259.00929	155.4
[M-H]-	235.01279	154.6
[M+NH4]+	254.05389	167.1
[M+K]+	274.98323	144.2
[M+H-H2O]+	219.01733	145.9
[M+HCOO]-	281.01827	165.8
[M+CH3COO]-	295.03392	160.5
[M+Na-2H]-	256.99474	153.2
[M]+	236.01952	160.8
[M]-	236.02062	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe