CID 98909

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

Structural Information

Molecular Formula
C13H15NO3
SMILES
COC(=O)C1CC(=O)N(C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKey
WTRWSSDZHQOPJI-UHFFFAOYSA-N
Compound name
methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

431
Patents

233.1052 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.112476 151.6
[M+Na]+ 256.094418 158.6
[M-H]- 232.097924 156.9
[M+NH4]+ 251.139023 169.8
[M+K]+ 272.068358 156.3
[M+H-H2O]+ 216.102460 144.3
[M+HCOO]- 278.103401 173.0
[M+CH3COO]- 292.119051 189.1
[M+Na-2H]- 254.079866 153.2
[M]+ 233.10465142 151.8
[M]- 233.10574858 151.8
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