CID 523036

1-[(2-bromoethyl)sulfanyl]ethan-1-one

Structural Information

Molecular Formula
C4H7BrOS
SMILES
CC(=O)SCCBr
InChI
InChI=1S/C4H7BrOS/c1-4(6)7-3-2-5/h2-3H2,1H3
InChIKey
NYHLAZJBJZRGPV-UHFFFAOYSA-N
Compound name
S-(2-bromoethyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

181.9401 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.94738 121.7
[M+Na]+ 204.92932 133.8
[M-H]- 180.93282 125.5
[M+NH4]+ 199.97392 146.0
[M+K]+ 220.90326 123.4
[M+H-H2O]+ 164.93736 122.9
[M+HCOO]- 226.93830 138.1
[M+CH3COO]- 240.95395 177.3
[M+Na-2H]- 202.91477 127.1
[M]+ 181.93955 142.7
[M]- 181.94065 142.7
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