CID 14084859

1-(3-bromopropyl)-4-methylbenzene

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

CC1=CC=C(C=C1)CCCBr

InChI

InChI=1S/C10H13Br/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,2-3,8H2,1H3

InChIKey

XXRBJMPVYKNDPG-UHFFFAOYSA-N

Compound name

1-(3-bromopropyl)-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 212.02007 Da
Monoisotopic Mass: 4.1
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]+	213.02735	138.5
[M+Na]+	235.00929	143.1
[M+NH4]+	230.05389	144.7
[M+K]+	250.98323	141.2
[M-H]-	211.01279	140.3
[M+Na-2H]-	232.99474	143.4
[M]+	212.01952	138.6
[M]-	212.02062	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe