CID 2941796

39629-90-8

Structural Information

Molecular Formula
C12H13NO4
SMILES
COC1=CC=CC=C1N2CC(CC2=O)C(=O)O
InChI
InChI=1S/C12H13NO4/c1-17-10-5-3-2-4-9(10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKey
BQQBMILQUDEPIK-UHFFFAOYSA-N
Compound name
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

235.08446 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 149.6
[M+Na]+ 258.07368 157.2
[M-H]- 234.07718 154.0
[M+NH4]+ 253.11828 167.0
[M+K]+ 274.04762 154.9
[M+H-H2O]+ 218.08172 142.8
[M+HCOO]- 280.08266 169.9
[M+CH3COO]- 294.09831 187.6
[M+Na-2H]- 256.05913 150.7
[M]+ 235.08391 149.4
[M]- 235.08501 149.4
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