CID 217427

Brn 2983969

Structural Information

Molecular Formula
C14H29NO3S2
SMILES
CC[C@H](CNC(C)COS(=O)(=S)O)C1CCCC(C1)C
InChI
InChI=1S/C14H29NO3S2/c1-4-13(14-7-5-6-11(2)8-14)9-15-12(3)10-18-20(16,17)19/h11-15H,4-10H2,1-3H3,(H,16,17,19)/t11?,12?,13-,14?/m1/s1
InChIKey
JYBPEUDXJCXUHT-WCFLAILDSA-N
Compound name
(2S)-N-(1-hydroxysulfonothioyloxypropan-2-yl)-2-(3-methylcyclohexyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.15887 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16615 173.6
[M+Na]+ 346.14809 178.2
[M+NH4]+ 341.19269 179.5
[M+K]+ 362.12203 171.2
[M-H]- 322.15159 172.9
[M+Na-2H]- 344.13354 173.7
[M]+ 323.15832 174.5
[M]- 323.15942 174.5
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.