CID 1622575

3245-63-4

Structural Information

Molecular Formula

C₁₃H₁₉BrO

SMILES

CC(C)(C)C1=CC=C(C=C1)OCCCBr

InChI

InChI=1S/C13H19BrO/c1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14/h5-8H,4,9-10H2,1-3H3

InChIKey

ICMBGLLJDBJDQT-UHFFFAOYSA-N

Compound name

1-(3-bromopropoxy)-4-tert-butylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 270.06192 Da
Monoisotopic Mass: 4.7
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]+	271.06920	157.4
[M+Na]+	293.05114	167.8
[M-H]-	269.05464	163.5
[M+NH4]+	288.09574	178.0
[M+K]+	309.02508	156.8
[M+H-H2O]+	253.05918	157.6
[M+HCOO]-	315.06012	176.9
[M+CH3COO]-	329.07577	195.9
[M+Na-2H]-	291.03659	164.2
[M]+	270.06137	178.5
[M]-	270.06247	178.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe