CID 12180214

72152-80-8

Structural Information

Molecular Formula

C₁₀H₁₇Br

SMILES

CC1=CCCC(C1CBr)(C)C

InChI

InChI=1S/C10H17Br/c1-8-5-4-6-10(2,3)9(8)7-11/h5,9H,4,6-7H2,1-3H3

InChIKey

VHCXFNJDEABDNX-UHFFFAOYSA-N

Compound name

6-(bromomethyl)-1,5,5-trimethylcyclohexene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.05136 Da
Monoisotopic Mass: 3.6
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]+	217.05864	140.4
[M+Na]+	239.04058	151.4
[M-H]-	215.04408	146.8
[M+NH4]+	234.08518	165.0
[M+K]+	255.01452	141.0
[M+H-H2O]+	199.04862	142.1
[M+HCOO]-	261.04956	159.5
[M+CH3COO]-	275.06521	187.3
[M+Na-2H]-	237.02603	147.0
[M]+	216.05081	157.7
[M]-	216.05191	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.