CID 57950193

3-(bromomethyl)tetrahydrothiophene

Structural Information

Molecular Formula
C5H9BrS
SMILES
C1CSCC1CBr
InChI
InChI=1S/C5H9BrS/c6-3-5-1-2-7-4-5/h5H,1-4H2
InChIKey
UCXWUMCZCAICJQ-UHFFFAOYSA-N
Compound name
3-(bromomethyl)thiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

179.96083 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.96811 126.8
[M+Na]+ 202.95005 138.5
[M-H]- 178.95355 133.4
[M+NH4]+ 197.99465 152.9
[M+K]+ 218.92399 128.4
[M+H-H2O]+ 162.95809 128.3
[M+HCOO]- 224.95903 143.4
[M+CH3COO]- 238.97468 175.4
[M+Na-2H]- 200.93550 131.1
[M]+ 179.96028 144.3
[M]- 179.96138 144.3
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