CID 13997584

4-bromothiane

Structural Information

Molecular Formula
C5H9BrS
SMILES
C1CSCCC1Br
InChI
InChI=1S/C5H9BrS/c6-5-1-3-7-4-2-5/h5H,1-4H2
InChIKey
XYXKPHDVGJYKRH-UHFFFAOYSA-N
Compound name
4-bromothiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

179.96083 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.96811 122.6
[M+Na]+ 202.95005 132.8
[M-H]- 178.95355 128.8
[M+NH4]+ 197.99465 146.7
[M+K]+ 218.92399 122.6
[M+H-H2O]+ 162.95809 124.1
[M+HCOO]- 224.95903 137.1
[M+CH3COO]- 238.97468 175.5
[M+Na-2H]- 200.93550 128.5
[M]+ 179.96028 138.0
[M]- 179.96138 138.0
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