CID 11469993

23525-05-5

Structural Information

Molecular Formula

C₁₀H₁₇Br

SMILES

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

InChI

InChI=1S/C10H17Br/c1-10(2,3)8-4-6-9(11)7-5-8/h6,8H,4-5,7H2,1-3H3

InChIKey

RKWFCRMSUIJAOJ-UHFFFAOYSA-N

Compound name

1-bromo-4-tert-butylcyclohexene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 216.05136 Da
Monoisotopic Mass: 4.1
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]+	217.058636	144.5
[M+Na]+	239.040578	154.4
[M-H]-	215.044084	150.5
[M+NH4]+	234.085183	167.1
[M+K]+	255.014518	144.0
[M+H-H2O]+	199.048620	145.6
[M+HCOO]-	261.049561	162.1
[M+CH3COO]-	275.065211	186.3
[M+Na-2H]-	237.026026	151.0
[M]+	216.05081142	160.5
[M]-	216.05190858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe