CID 70238

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

Structural Information

Molecular Formula
C13H29NO3S2
SMILES
CCCCCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H29NO3S2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-18-19(15,16)17/h14H,2-13H2,1H3,(H,15,16,17)
InChIKey
AUEJBFDAJLTUHB-UHFFFAOYSA-N
Compound name
1-(2-sulfosulfanylethylamino)undecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.15887 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.16615 172.7
[M+Na]+ 334.14809 175.6
[M-H]- 310.15159 169.5
[M+NH4]+ 329.19269 186.7
[M+K]+ 350.12203 170.0
[M+H-H2O]+ 294.15613 165.7
[M+HCOO]- 356.15707 181.7
[M+CH3COO]- 370.17272 203.3
[M+Na-2H]- 332.13354 171.7
[M]+ 311.15832 178.5
[M]- 311.15942 178.5
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.