CID 70239

Ethanethiol, 2-dodecylamino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C14H31NO3S2
SMILES
CCCCCCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H31NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-19-20(16,17)18/h15H,2-14H2,1H3,(H,16,17,18)
InChIKey
UBWNEPDEJMUZTC-UHFFFAOYSA-N
Compound name
1-(2-sulfosulfanylethylamino)dodecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.17453 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.18181 176.7
[M+Na]+ 348.16375 179.1
[M-H]- 324.16725 173.3
[M+NH4]+ 343.20835 190.2
[M+K]+ 364.13769 173.3
[M+H-H2O]+ 308.17179 169.6
[M+HCOO]- 370.17273 185.4
[M+CH3COO]- 384.18838 206.2
[M+Na-2H]- 346.14920 175.3
[M]+ 325.17398 182.8
[M]- 325.17508 182.8
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

No patent data available for this compound.