CID 13208310

1-[3-(methylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C9H15NO3S
SMILES
CSCCC(=O)N1CCCC1C(=O)O
InChI
InChI=1S/C9H15NO3S/c1-14-6-4-8(11)10-5-2-3-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKey
GJIKWFPYPZTKAW-UHFFFAOYSA-N
Compound name
1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.07727 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08455 149.7
[M+Na]+ 240.06649 155.5
[M-H]- 216.06999 150.2
[M+NH4]+ 235.11109 168.4
[M+K]+ 256.04043 153.8
[M+H-H2O]+ 200.07453 143.9
[M+HCOO]- 262.07547 163.0
[M+CH3COO]- 276.09112 182.4
[M+Na-2H]- 238.05194 147.0
[M]+ 217.07672 150.4
[M]- 217.07782 150.4
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.