CID 115611

3-((2-cyclopentylbutyl)amino)propanethiol, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C12H25NO3S2
SMILES
CCC(CNCCCSS(=O)(=O)O)C1CCCC1
InChI
InChI=1S/C12H25NO3S2/c1-2-11(12-6-3-4-7-12)10-13-8-5-9-17-18(14,15)16/h11-13H,2-10H2,1H3,(H,14,15,16)
InChIKey
HODBGFIUYJVOQB-UHFFFAOYSA-N
Compound name
1-(3-sulfosulfanylpropylamino)butan-2-ylcyclopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1276 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13488 168.6
[M+Na]+ 318.11682 172.6
[M+NH4]+ 313.16142 174.6
[M+K]+ 334.09076 166.8
[M-H]- 294.12032 167.5
[M+Na-2H]- 316.10227 168.3
[M]+ 295.12705 169.2
[M]- 295.12815 169.2
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.