CID 12587516

1-bromo-3-[(methylsulfanyl)methyl]benzene

Structural Information

Molecular Formula
C8H9BrS
SMILES
CSCC1=CC(=CC=C1)Br
InChI
InChI=1S/C8H9BrS/c1-10-6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3
InChIKey
IAYANMBFMSHEHV-UHFFFAOYSA-N
Compound name
1-bromo-3-(methylsulfanylmethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

215.96083 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.968106 128.4
[M+Na]+ 238.950048 141.2
[M-H]- 214.953554 135.5
[M+NH4]+ 233.994653 151.8
[M+K]+ 254.923988 129.6
[M+H-H2O]+ 198.958090 129.5
[M+HCOO]- 260.959031 146.1
[M+CH3COO]- 274.974681 183.9
[M+Na-2H]- 236.935496 135.1
[M]+ 215.96028142 149.2
[M]- 215.96137858 149.2
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

patents stripe