CID 58234715

[(2s)-1-(carboxy)pyrrolidin-2-yl]methyl acetate

Structural Information

Molecular Formula
C8H12ClNO3
SMILES
CC(=O)OC[C@@H]1CCCN1C(=O)Cl
InChI
InChI=1S/C8H12ClNO3/c1-6(11)13-5-7-3-2-4-10(7)8(9)12/h7H,2-5H2,1H3/t7-/m0/s1
InChIKey
KDAVLQBHQLEGGY-ZETCQYMHSA-N
Compound name
[(2S)-1-carbonochloridoylpyrrolidin-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

205.05057 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.057846 143.0
[M+Na]+ 228.039788 150.4
[M-H]- 204.043294 144.9
[M+NH4]+ 223.084393 163.2
[M+K]+ 244.013728 148.6
[M+H-H2O]+ 188.047830 137.7
[M+HCOO]- 250.048771 158.9
[M+CH3COO]- 264.064421 181.4
[M+Na-2H]- 226.025236 143.9
[M]+ 205.05002142 144.5
[M]- 205.05111858 144.5
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

patents stripe