CID 11446563

1-bromo-3-(methylsulfanyl)propane

Structural Information

Molecular Formula
C4H9BrS
SMILES
CSCCCBr
InChI
InChI=1S/C4H9BrS/c1-6-4-2-3-5/h2-4H2,1H3
InChIKey
GNHPNQQIVWCDEU-UHFFFAOYSA-N
Compound name
1-bromo-3-methylsulfanylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

167.96083 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.96811 119.0
[M+Na]+ 190.95005 131.2
[M-H]- 166.95355 122.8
[M+NH4]+ 185.99465 144.0
[M+K]+ 206.92399 120.7
[M+H-H2O]+ 150.95809 120.4
[M+HCOO]- 212.95903 136.0
[M+CH3COO]- 226.97468 176.4
[M+Na-2H]- 188.93550 125.6
[M]+ 167.96028 140.0
[M]- 167.96138 140.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe