CID 470278

Chembl4099907

Structural Information

Molecular Formula

C₁₅H₁₉BrO

SMILES

C[C@H]1C(=C)CC[C@@]1(C)C2=C(C=C(C(=C2)Br)C)O

InChI

InChI=1S/C15H19BrO/c1-9-5-6-15(4,11(9)3)12-8-13(16)10(2)7-14(12)17/h7-8,11,17H,1,5-6H2,2-4H3/t11-,15+/m0/s1

InChIKey

MVAODKJBZLOXDH-XHDPSFHLSA-N

Compound name

4-bromo-2-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-5-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 294.06192 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]+	295.06920	160.9
[M+Na]+	317.05114	173.4
[M-H]-	293.05464	169.6
[M+NH4]+	312.09574	184.0
[M+K]+	333.02508	160.7
[M+H-H2O]+	277.05918	162.3
[M+HCOO]-	339.06012	179.4
[M+CH3COO]-	353.07577	198.9
[M+Na-2H]-	315.03659	162.5
[M]+	294.06137	178.2
[M]-	294.06247	178.2

Literature stripe

literature stripe

Patent stripe

patents stripe