CID 87491021

C12-sas

Structural Information

Molecular Formula
C12H26O3S
SMILES
CCCCCCCC(CCCC)S(=O)(=O)O
InChI
InChI=1S/C12H26O3S/c1-3-5-7-8-9-11-12(10-6-4-2)16(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)
InChIKey
BSQQGKMAIODZDZ-UHFFFAOYSA-N
Compound name
dodecane-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

250.16026 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16754 160.8
[M+Na]+ 273.14948 165.5
[M-H]- 249.15298 158.9
[M+NH4]+ 268.19408 177.9
[M+K]+ 289.12342 162.7
[M+H-H2O]+ 233.15752 155.4
[M+HCOO]- 295.15846 174.2
[M+CH3COO]- 309.17411 191.8
[M+Na-2H]- 271.13493 160.6
[M]+ 250.15971 166.3
[M]- 250.16081 166.3
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