CID 235996

1-(3-bromopropoxy)-4-methoxybenzene

Structural Information

Molecular Formula

C₁₀H₁₃BrO₂

SMILES

COC1=CC=C(C=C1)OCCCBr

InChI

InChI=1S/C10H13BrO2/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6H,2,7-8H2,1H3

InChIKey

FNLXODLTOAZUTD-UHFFFAOYSA-N

Compound name

1-(3-bromopropoxy)-4-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 244.00989 Da
Monoisotopic Mass: 3.0
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]+	245.017166	145.1
[M+Na]+	266.999108	156.1
[M-H]-	243.002614	151.3
[M+NH4]+	262.043713	166.4
[M+K]+	282.973048	145.9
[M+H-H2O]+	227.007150	145.0
[M+HCOO]-	289.008091	167.2
[M+CH3COO]-	303.023741	189.6
[M+Na-2H]-	264.984556	153.0
[M]+	244.00934142	167.0
[M]-	244.01043858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe