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 181.5
[M+Na]+ 376.15868 181.5
[M-H]- 352.16218 180.4
[M+NH4]+ 371.20328 193.2
[M+K]+ 392.13262 176.9
[M+H-H2O]+ 336.16672 174.3
[M+HCOO]- 398.16766 186.9
[M+CH3COO]- 412.18331 208.7
[M+Na-2H]- 374.14413 179.8
[M]+ 353.16891 182.7
[M]- 353.17001 182.7
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.