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]+ 218.084546 149.7
[M+Na]+ 240.066488 155.5
[M-H]- 216.069994 150.2
[M+NH4]+ 235.111093 168.4
[M+K]+ 256.040428 153.8
[M+H-H2O]+ 200.074530 143.9
[M+HCOO]- 262.075471 163.0
[M+CH3COO]- 276.091121 182.4
[M+Na-2H]- 238.051936 147.0
[M]+ 217.07672142 150.4
[M]- 217.07781858 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.