CID 146155545

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

Structural Information

Molecular Formula
C9H16N2O3S
SMILES
CSCC(C(=O)N1CCC(C1)C(=O)O)N
InChI
InChI=1S/C9H16N2O3S/c1-15-5-7(10)8(12)11-3-2-6(4-11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14)
InChIKey
KPCMNTJSCPJYOA-UHFFFAOYSA-N
Compound name
1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.08817 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09545 153.7
[M+Na]+ 255.07739 158.2
[M-H]- 231.08089 153.6
[M+NH4]+ 250.12199 171.0
[M+K]+ 271.05133 156.5
[M+H-H2O]+ 215.08543 147.5
[M+HCOO]- 277.08637 166.2
[M+CH3COO]- 291.10202 187.8
[M+Na-2H]- 253.06284 149.5
[M]+ 232.08762 151.9
[M]- 232.08872 151.9
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.