CID 209056

Brn 2987222

Structural Information

Molecular Formula
C13H27NO4S2
SMILES
CO[C@H]1CCCCC1CCCCNCCOS(=O)(=S)O
InChI
InChI=1S/C13H27NO4S2/c1-17-13-8-3-2-6-12(13)7-4-5-9-14-10-11-18-20(15,16)19/h12-14H,2-11H2,1H3,(H,15,16,19)/t12?,13-/m0/s1
InChIKey
MMISKLSMCQTQDN-ABLWVSNPSA-N
Compound name
N-(2-hydroxysulfonothioyloxyethyl)-4-[(2S)-2-methoxycyclohexyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.13815 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14543 172.9
[M+Na]+ 348.12737 178.0
[M+NH4]+ 343.17197 178.7
[M+K]+ 364.10131 170.1
[M-H]- 324.13087 172.2
[M+Na-2H]- 346.11282 173.4
[M]+ 325.13760 173.9
[M]- 325.13870 173.9
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.