CID 4108138

19614-11-0

Structural Information

Molecular Formula
C8H9BrS
SMILES
CSCC1=CC=CC=C1Br
InChI
InChI=1S/C8H9BrS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChIKey
FCHWSSFQNWMHKC-UHFFFAOYSA-N
Compound name
1-bromo-2-(methylsulfanylmethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

215.96083 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96811 128.4
[M+Na]+ 238.95005 141.2
[M-H]- 214.95355 135.5
[M+NH4]+ 233.99465 151.8
[M+K]+ 254.92399 129.6
[M+H-H2O]+ 198.95809 129.5
[M+HCOO]- 260.95903 146.1
[M+CH3COO]- 274.97468 183.9
[M+Na-2H]- 236.93550 135.1
[M]+ 215.96028 149.2
[M]- 215.96138 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

literature stripe

Patent stripe

patents stripe