CID 78553

4837-01-8

Structural Information

Molecular Formula
C8H9BrS
SMILES
C1=CC=C(C=C1)SCCBr
InChI
InChI=1S/C8H9BrS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
UEFBOQYLXLEJSM-UHFFFAOYSA-N
Compound name
2-bromoethylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

231
Patents

215.96083 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96811 129.1
[M+Na]+ 238.95005 141.0
[M-H]- 214.95355 135.8
[M+NH4]+ 233.99465 152.2
[M+K]+ 254.92399 129.5
[M+H-H2O]+ 198.95809 130.0
[M+HCOO]- 260.95903 146.8
[M+CH3COO]- 274.97468 183.0
[M+Na-2H]- 236.93550 136.4
[M]+ 215.96028 149.5
[M]- 215.96138 149.5
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