CID 6481654

Benzyl 2-(4-formylthiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C17H20N2O4S
SMILES
C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)N3CSCC3C=O
InChI
InChI=1S/C17H20N2O4S/c20-9-14-11-24-12-19(14)16(21)15-7-4-8-18(15)17(22)23-10-13-5-2-1-3-6-13/h1-3,5-6,9,14-15H,4,7-8,10-12H2
InChIKey
COPWXOMRCWQJOM-UHFFFAOYSA-N
Compound name
benzyl 2-(4-formyl-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.11438 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12166 183.5
[M+Na]+ 371.10360 188.1
[M-H]- 347.10710 190.4
[M+NH4]+ 366.14820 197.5
[M+K]+ 387.07754 185.4
[M+H-H2O]+ 331.11164 175.6
[M+HCOO]- 393.11258 196.2
[M+CH3COO]- 407.12823 205.1
[M+Na-2H]- 369.08905 177.2
[M]+ 348.11383 183.7
[M]- 348.11493 183.7
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.