CID 1622574

1-(3-bromopropoxy)-2-methylbenzene

Structural Information

Molecular Formula

C₁₀H₁₃BrO

SMILES

CC1=CC=CC=C1OCCCBr

InChI

InChI=1S/C10H13BrO/c1-9-5-2-3-6-10(9)12-8-4-7-11/h2-3,5-6H,4,7-8H2,1H3

InChIKey

KZZRSCSVGUOXKY-UHFFFAOYSA-N

Compound name

1-(3-bromopropoxy)-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 228.01498 Da
Monoisotopic Mass: 3.8
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]+	229.02226	142.0
[M+Na]+	251.00420	146.1
[M+NH4]+	246.04880	147.6
[M+K]+	266.97814	144.7
[M-H]-	227.00770	143.3
[M+Na-2H]-	248.98965	146.4
[M]+	228.01443	141.9
[M]-	228.01553	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe