CID 71310784

S-(11-bromoundecyl) ethanethioate

Structural Information

Molecular Formula
C13H25BrOS
SMILES
CC(=O)SCCCCCCCCCCCBr
InChI
InChI=1S/C13H25BrOS/c1-13(15)16-12-10-8-6-4-2-3-5-7-9-11-14/h2-12H2,1H3
InChIKey
JEDBIVNXPYJQIU-UHFFFAOYSA-N
Compound name
S-(11-bromoundecyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

308.08096 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.088236 161.8
[M+Na]+ 331.070178 170.2
[M-H]- 307.073684 163.9
[M+NH4]+ 326.114783 181.3
[M+K]+ 347.044118 157.5
[M+H-H2O]+ 291.078220 161.2
[M+HCOO]- 353.079161 175.4
[M+CH3COO]- 367.094811 202.4
[M+Na-2H]- 329.055626 162.7
[M]+ 308.08041142 185.8
[M]- 308.08150858 185.8
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

patents stripe