CID 137952284

3-(bromomethyl)-3-methylthietane

Structural Information

Molecular Formula
C5H9BrS
SMILES
CC1(CSC1)CBr
InChI
InChI=1S/C5H9BrS/c1-5(2-6)3-7-4-5/h2-4H2,1H3
InChIKey
GFDVCWXEBQXGBD-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-3-methylthietane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.96083 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.968106 111.1
[M+Na]+ 202.950048 121.5
[M-H]- 178.953554 117.7
[M+NH4]+ 197.994653 131.0
[M+K]+ 218.923988 114.4
[M+H-H2O]+ 162.958090 108.7
[M+HCOO]- 224.959031 126.6
[M+CH3COO]- 238.974681 180.2
[M+Na-2H]- 200.935496 119.0
[M]+ 179.96028142 137.8
[M]- 179.96137858 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

No patent data available for this compound.