CID 210348

Brn 3062250

Structural Information

Molecular Formula
C15H31NO4S2
SMILES
CC[C@@H](C1CCCCC1)OCCCCNCCOS(=O)(=S)O
InChI
InChI=1S/C15H31NO4S2/c1-2-15(14-8-4-3-5-9-14)19-12-7-6-10-16-11-13-20-22(17,18)21/h14-16H,2-13H2,1H3,(H,17,18,21)/t15-/m0/s1
InChIKey
PFFPYCLJUFCAEP-HNNXBMFYSA-N
Compound name
4-[(1S)-1-cyclohexylpropoxy]-N-(2-hydroxysulfonothioyloxyethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.16946 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17674 180.0
[M+Na]+ 376.15868 183.9
[M+NH4]+ 371.20328 185.3
[M+K]+ 392.13262 176.3
[M-H]- 352.16218 178.9
[M+Na-2H]- 374.14413 180.1
[M]+ 353.16891 180.7
[M]- 353.17001 180.7
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.