CID 165915946

1-bromo-3-(chloromethyl)-2-(methylsulfanyl)benzene

Structural Information

Molecular Formula
C8H8BrClS
SMILES
CSC1=C(C=CC=C1Br)CCl
InChI
InChI=1S/C8H8BrClS/c1-11-8-6(5-10)3-2-4-7(8)9/h2-4H,5H2,1H3
InChIKey
MXPHLJOEVRSLGU-UHFFFAOYSA-N
Compound name
1-bromo-3-(chloromethyl)-2-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.92186 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.92914 132.7
[M+Na]+ 272.91108 147.1
[M-H]- 248.91458 140.0
[M+NH4]+ 267.95568 155.9
[M+K]+ 288.88502 133.6
[M+H-H2O]+ 232.91912 134.7
[M+HCOO]- 294.92006 145.9
[M+CH3COO]- 308.93571 188.5
[M+Na-2H]- 270.89653 138.4
[M]+ 249.92131 155.4
[M]- 249.92241 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.