CID 641270

100125-86-8

Structural Information

Molecular Formula

C₁₁H₁₃BrO

SMILES

CC1=CC(=CC(=C1OCC=C)C)Br

InChI

InChI=1S/C11H13BrO/c1-4-5-13-11-8(2)6-10(12)7-9(11)3/h4,6-7H,1,5H2,2-3H3

InChIKey

HOODMSZVHBIEJT-UHFFFAOYSA-N

Compound name

5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 240.01498 Da
Monoisotopic Mass: 4.0
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]+	241.022256	143.4
[M+Na]+	263.004198	156.1
[M-H]-	239.007704	150.2
[M+NH4]+	258.048803	165.5
[M+K]+	278.978138	144.7
[M+H-H2O]+	223.012240	143.9
[M+HCOO]-	285.013181	165.2
[M+CH3COO]-	299.028831	191.9
[M+Na-2H]-	260.989646	149.7
[M]+	240.01443142	164.4
[M]-	240.01552858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe