CID 73357669

1394041-75-8

Structural Information

Molecular Formula

C₁₀H₁₃BrS

SMILES

CC(CCSC1=CC=CC=C1)Br

InChI

InChI=1S/C10H13BrS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChIKey

OSLOPHWGPPAUMM-UHFFFAOYSA-N

Compound name

3-bromobutylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.99213 Da
Monoisotopic Mass: 4.0
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]+	244.99941	138.9
[M+Na]+	266.98135	149.7
[M-H]-	242.98485	145.3
[M+NH4]+	262.02595	160.9
[M+K]+	282.95529	138.0
[M+H-H2O]+	226.98939	139.5
[M+HCOO]-	288.99033	155.0
[M+CH3COO]-	303.00598	189.3
[M+Na-2H]-	264.96680	144.1
[M]+	243.99158	159.4
[M]-	243.99268	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.