CID 57539288

11-mercaptoundecyl 2-bromo-2-methylpropanoate

Structural Information

Molecular Formula
C15H29BrO2S
SMILES
CC(C)(C(=O)OCCCCCCCCCCCS)Br
InChI
InChI=1S/C15H29BrO2S/c1-15(2,16)14(17)18-12-10-8-6-4-3-5-7-9-11-13-19/h19H,3-13H2,1-2H3
InChIKey
JVQTWZGZUCJHRV-UHFFFAOYSA-N
Compound name
11-sulfanylundecyl 2-bromo-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

352.10715 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11443 175.1
[M+Na]+ 375.09637 182.9
[M-H]- 351.09987 177.0
[M+NH4]+ 370.14097 192.9
[M+K]+ 391.07031 170.4
[M+H-H2O]+ 335.10441 174.3
[M+HCOO]- 397.10535 186.8
[M+CH3COO]- 411.12100 210.0
[M+Na-2H]- 373.08182 175.7
[M]+ 352.10660 200.6
[M]- 352.10770 200.6
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