CID 10519522

217187-61-6

Structural Information

Molecular Formula

C₁₃H₁₇BrO₂S

SMILES

CC(=O)OC1=CC=CC=C1SCCCCCBr

InChI

InChI=1S/C13H17BrO2S/c1-11(15)16-12-7-3-4-8-13(12)17-10-6-2-5-9-14/h3-4,7-8H,2,5-6,9-10H2,1H3

InChIKey

BUYKDHPKUXNGFL-UHFFFAOYSA-N

Compound name

[2-(5-bromopentylsulfanyl)phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 316.01328 Da
Monoisotopic Mass: 3.7
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]+	317.02056	157.1
[M+Na]+	339.00250	167.3
[M-H]-	315.00600	163.0
[M+NH4]+	334.04710	176.3
[M+K]+	354.97644	155.2
[M+H-H2O]+	299.01054	156.6
[M+HCOO]-	361.01148	172.7
[M+CH3COO]-	375.02713	200.8
[M+Na-2H]-	336.98795	160.1
[M]+	316.01273	180.7
[M]-	316.01383	180.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.