CID 210279

S-2-(((2-cyclopentyl-2-butyl)ethyl)amino)ethyl thiosulfate

Structural Information

Molecular Formula
C13H27NO3S2
SMILES
CCCC[C@H](CNCCOS(=O)(=S)O)C1CCCC1
InChI
InChI=1S/C13H27NO3S2/c1-2-3-6-13(12-7-4-5-8-12)11-14-9-10-17-19(15,16)18/h12-14H,2-11H2,1H3,(H,15,16,18)/t13-/m1/s1
InChIKey
KBCYZECVPKKIAZ-CYBMUJFWSA-N
Compound name
(2S)-2-cyclopentyl-N-(2-hydroxysulfonothioyloxyethyl)hexan-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 172.5
[M+Na]+ 332.13247 176.4
[M+NH4]+ 327.17707 178.4
[M+K]+ 348.10641 170.3
[M-H]- 308.13597 171.4
[M+Na-2H]- 330.11792 172.1
[M]+ 309.14270 173.2
[M]- 309.14380 173.2
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.