CID 99978

1-(3-mercapto-1-oxopropyl)-l-proline

Structural Information

Molecular Formula
C8H13NO3S
SMILES
C1C[C@H](N(C1)C(=O)CCS)C(=O)O
InChI
InChI=1S/C8H13NO3S/c10-7(3-5-13)9-4-1-2-6(9)8(11)12/h6,13H,1-5H2,(H,11,12)/t6-/m0/s1
InChIKey
HYIXVZHJZDSDBA-LURJTMIESA-N
Compound name
(2S)-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

45
Patents

203.06161 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06889 145.3
[M+Na]+ 226.05083 151.5
[M-H]- 202.05433 146.0
[M+NH4]+ 221.09543 164.5
[M+K]+ 242.02477 150.0
[M+H-H2O]+ 186.05887 139.7
[M+HCOO]- 248.05981 158.9
[M+CH3COO]- 262.07546 179.5
[M+Na-2H]- 224.03628 143.0
[M]+ 203.06106 145.6
[M]- 203.06216 145.6
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