CID 13891675

1582574-02-4

Structural Information

Molecular Formula
C9H18N2OS
SMILES
CSCCC(C(=O)N1CCCC1)N
InChI
InChI=1S/C9H18N2OS/c1-13-7-4-8(10)9(12)11-5-2-3-6-11/h8H,2-7,10H2,1H3
InChIKey
XVGCJJBXAPGGKC-UHFFFAOYSA-N
Compound name
2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.11398 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.12126 148.4
[M+Na]+ 225.10320 152.9
[M-H]- 201.10670 149.4
[M+NH4]+ 220.14780 167.8
[M+K]+ 241.07714 151.2
[M+H-H2O]+ 185.11124 141.7
[M+HCOO]- 247.11218 162.9
[M+CH3COO]- 261.12783 184.9
[M+Na-2H]- 223.08865 146.0
[M]+ 202.11343 146.6
[M]- 202.11453 146.6
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.