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

99
Patents

308.08096 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08824 161.8
[M+Na]+ 331.07018 170.2
[M-H]- 307.07368 163.9
[M+NH4]+ 326.11478 181.3
[M+K]+ 347.04412 157.5
[M+H-H2O]+ 291.07822 161.2
[M+HCOO]- 353.07916 175.4
[M+CH3COO]- 367.09481 202.4
[M+Na-2H]- 329.05563 162.7
[M]+ 308.08041 185.8
[M]- 308.08151 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