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 169.8
[M+Na]+ 318.11682 172.8
[M-H]- 294.12032 170.0
[M+NH4]+ 313.16142 186.0
[M+K]+ 334.09076 168.6
[M+H-H2O]+ 278.12486 163.8
[M+HCOO]- 340.12580 178.0
[M+CH3COO]- 354.14145 197.4
[M+Na-2H]- 316.10227 167.5
[M]+ 295.12705 170.9
[M]- 295.12815 170.9
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.