CID 458331

Dodecyl 4-bromobenzenesulfonate

Structural Information

Molecular Formula
C18H29BrO3S
SMILES
CCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C18H29BrO3S/c1-2-3-4-5-6-7-8-9-10-11-16-22-23(20,21)18-14-12-17(19)13-15-18/h12-15H,2-11,16H2,1H3
InChIKey
BMWCBQUACBANLP-UHFFFAOYSA-N
Compound name
dodecyl 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.10208 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10936 182.5
[M+Na]+ 427.09130 191.2
[M-H]- 403.09480 187.5
[M+NH4]+ 422.13590 198.2
[M+K]+ 443.06524 177.7
[M+H-H2O]+ 387.09934 181.1
[M+HCOO]- 449.10028 196.3
[M+CH3COO]- 463.11593 216.0
[M+Na-2H]- 425.07675 184.9
[M]+ 404.10153 208.6
[M]- 404.10263 208.6
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

No patent data available for this compound.