CID 21631457

81055-36-9

Structural Information

Molecular Formula

C₁₀H₁₃BrO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCBr

InChI

InChI=1S/C10H13BrO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3

InChIKey

HZFXGRFCFMAGOP-UHFFFAOYSA-N

Compound name

3-bromopropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 291.97687 Da
Monoisotopic Mass: 2.6
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]+	292.98415	147.0
[M+Na]+	314.96609	159.2
[M-H]-	290.96959	153.7
[M+NH4]+	310.01069	167.2
[M+K]+	330.94003	147.5
[M+H-H2O]+	274.97413	147.3
[M+HCOO]-	336.97507	163.5
[M+CH3COO]-	350.99072	193.8
[M+Na-2H]-	312.95154	153.4
[M]+	291.97632	170.6
[M]-	291.97742	170.6

Literature stripe

literature stripe

Patent stripe

patents stripe