CID 154814328

2550996-53-5

Structural Information

Molecular Formula
C9H17NS
SMILES
CSC[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChI
InChI=1S/C9H17NS/c1-11-6-8-5-7-3-2-4-9(7)10-8/h7-10H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKey
BKVBJUWXTPAVBG-CIUDSAMLSA-N
Compound name
(2S,3aS,6aS)-2-(methylsulfanylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.10817 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.115446 140.4
[M+Na]+ 194.097388 147.4
[M-H]- 170.100894 141.9
[M+NH4]+ 189.141993 164.3
[M+K]+ 210.071328 144.7
[M+H-H2O]+ 154.105430 135.6
[M+HCOO]- 216.106371 154.3
[M+CH3COO]- 230.122021 152.6
[M+Na-2H]- 192.082836 139.2
[M]+ 171.10762142 138.2
[M]- 171.10871858 138.2
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.