CID 210281

Brn 2981481

Structural Information

Molecular Formula
C13H27NO3S2
SMILES
CCC[C@H](CNCCOS(=O)(=S)O)C1CCCCC1
InChI
InChI=1S/C13H27NO3S2/c1-2-6-13(12-7-4-3-5-8-12)11-14-9-10-17-19(15,16)18/h12-14H,2-11H2,1H3,(H,15,16,18)/t13-/m1/s1
InChIKey
TYXDXWWCAXNOHZ-CYBMUJFWSA-N
Compound name
(2S)-2-cyclohexyl-N-(2-hydroxysulfonothioyloxyethyl)pentan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.14325 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15053 169.3
[M+Na]+ 332.13247 174.2
[M+NH4]+ 327.17707 175.5
[M+K]+ 348.10641 166.4
[M-H]- 308.13597 168.9
[M+Na-2H]- 330.11792 170.2
[M]+ 309.14270 170.4
[M]- 309.14380 170.4
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.