CID 210288

Brn 2984170

Structural Information

Molecular Formula
C14H29NO3S2
SMILES
CC1CCC([C@H](C1)CCCCNCCOS(=O)(=S)O)C
InChI
InChI=1S/C14H29NO3S2/c1-12-6-7-13(2)14(11-12)5-3-4-8-15-9-10-18-20(16,17)19/h12-15H,3-11H2,1-2H3,(H,16,17,19)/t12?,13?,14-/m0/s1
InChIKey
VMFXVPAUHSYJHT-RUXDESIVSA-N
Compound name
4-[(1S)-2,5-dimethylcyclohexyl]-N-(2-hydroxysulfonothioyloxyethyl)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 174.7
[M+Na]+ 346.14809 180.4
[M+NH4]+ 341.19269 180.8
[M+K]+ 362.12203 171.9
[M-H]- 322.15159 174.5
[M+Na-2H]- 344.13354 175.1
[M]+ 323.15832 176.0
[M]- 323.15942 176.0
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.