CID 102343877

(r)-1-(3-pyridylthiocarbamoyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C11H13N3O2S
SMILES
C1C[C@@H](N(C1)C(=S)NC2=CN=CC=C2)C(=O)O
InChI
InChI=1S/C11H13N3O2S/c15-10(16)9-4-2-6-14(9)11(17)13-8-3-1-5-12-7-8/h1,3,5,7,9H,2,4,6H2,(H,13,17)(H,15,16)/t9-/m1/s1
InChIKey
WDIJWXTYNMSAKY-SECBINFHSA-N
Compound name
(2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

251.07285 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.080126 155.9
[M+Na]+ 274.062068 161.7
[M-H]- 250.065574 158.6
[M+NH4]+ 269.106673 171.3
[M+K]+ 290.036008 158.1
[M+H-H2O]+ 234.070110 148.3
[M+HCOO]- 296.071051 169.9
[M+CH3COO]- 310.086701 189.1
[M+Na-2H]- 272.047516 155.3
[M]+ 251.07230142 153.2
[M]- 251.07339858 153.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe