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

15
Patents

179.96083 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.968106 122.6
[M+Na]+ 202.950048 132.8
[M-H]- 178.953554 128.8
[M+NH4]+ 197.994653 146.7
[M+K]+ 218.923988 122.6
[M+H-H2O]+ 162.958090 124.1
[M+HCOO]- 224.959031 137.1
[M+CH3COO]- 238.974681 175.5
[M+Na-2H]- 200.935496 128.5
[M]+ 179.96028142 138.0
[M]- 179.96137858 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