CID 12765388

3945-85-5

Structural Information

Molecular Formula

C₁₁H₁₅BrO₂

SMILES

COC1=C(C=C(C=C1)CCCBr)OC

InChI

InChI=1S/C11H15BrO2/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8H,3-4,7H2,1-2H3

InChIKey

COWGZRGEFNSWNK-UHFFFAOYSA-N

Compound name

4-(3-bromopropyl)-1,2-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 258.02554 Da
Monoisotopic Mass: 2.8
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]+	259.03282	149.1
[M+Na]+	281.01476	160.5
[M-H]-	257.01826	155.4
[M+NH4]+	276.05936	170.1
[M+K]+	296.98870	150.1
[M+H-H2O]+	241.02280	148.9
[M+HCOO]-	303.02374	170.8
[M+CH3COO]-	317.03939	193.5
[M+Na-2H]-	279.00021	155.8
[M]+	258.02499	171.6
[M]-	258.02609	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe