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

40
Patents

167.92445 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.931726 117.2
[M+Na]+ 190.913668 129.7
[M-H]- 166.917174 121.2
[M+NH4]+ 185.958273 142.0
[M+K]+ 206.887608 119.6
[M+H-H2O]+ 150.921710 118.6
[M+HCOO]- 212.922651 133.9
[M+CH3COO]- 226.938301 174.5
[M+Na-2H]- 188.899116 123.1
[M]+ 167.92390142 137.8
[M]- 167.92499858 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