CID 11344231

1-[(bromomethyl)sulfanyl]ethan-1-one

Structural Information

Molecular Formula
C3H5BrOS
SMILES
CC(=O)SCBr
InChI
InChI=1S/C3H5BrOS/c1-3(5)6-2-4/h2H2,1H3
InChIKey
RLEILGCPRGJZND-UHFFFAOYSA-N
Compound name
S-(bromomethyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

167.92445 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.93173 117.2
[M+Na]+ 190.91367 129.7
[M-H]- 166.91717 121.2
[M+NH4]+ 185.95827 142.0
[M+K]+ 206.88761 119.6
[M+H-H2O]+ 150.92171 118.6
[M+HCOO]- 212.92265 133.9
[M+CH3COO]- 226.93830 174.5
[M+Na-2H]- 188.89912 123.1
[M]+ 167.92390 137.8
[M]- 167.92500 137.8
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