CID 11379084

(4s)-4-(phenylsulfanyl)-l-proline

Structural Information

Molecular Formula
C11H13NO2S
SMILES
C1[C@@H](CN[C@@H]1C(=O)O)SC2=CC=CC=C2
InChI
InChI=1S/C11H13NO2S/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m0/s1
InChIKey
PCIUUPKYZVILEM-UWVGGRQHSA-N
Compound name
(2S,4S)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

83
Patents

223.0667 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07398 149.0
[M+Na]+ 246.05592 155.3
[M-H]- 222.05942 151.6
[M+NH4]+ 241.10052 166.7
[M+K]+ 262.02986 151.0
[M+H-H2O]+ 206.06396 142.8
[M+HCOO]- 268.06490 162.6
[M+CH3COO]- 282.08055 180.1
[M+Na-2H]- 244.04137 148.4
[M]+ 223.06615 146.2
[M]- 223.06725 146.2
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