CID 2735603

1-bromo-7-phenylheptane

Structural Information

Molecular Formula

C₁₃H₁₉Br

SMILES

C1=CC=C(C=C1)CCCCCCCBr

InChI

InChI=1S/C13H19Br/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2

InChIKey

ASLQYSAHLPRDAY-UHFFFAOYSA-N

Compound name

7-bromoheptylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 254.06702 Da
Monoisotopic Mass: 5.9
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]+	255.07430	153.9
[M+Na]+	277.05624	163.0
[M-H]-	253.05974	159.2
[M+NH4]+	272.10084	174.7
[M+K]+	293.03018	151.2
[M+H-H2O]+	237.06428	153.6
[M+HCOO]-	299.06522	174.6
[M+CH3COO]-	313.08087	193.5
[M+Na-2H]-	275.04169	160.8
[M]+	254.06647	173.7
[M]-	254.06757	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe