CID 3153801

133749-16-3

Structural Information

Molecular Formula
C13H14N2O4
SMILES
CC(=O)NC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O
InChI
InChI=1S/C13H14N2O4/c1-8(16)14-10-2-4-11(5-3-10)15-7-9(13(18)19)6-12(15)17/h2-5,9H,6-7H2,1H3,(H,14,16)(H,18,19)
InChIKey
CMQAUGMSLZEXFP-UHFFFAOYSA-N
Compound name
1-(4-acetamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

262.09537 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.102646 157.2
[M+Na]+ 285.084588 163.4
[M-H]- 261.088094 161.5
[M+NH4]+ 280.129193 173.0
[M+K]+ 301.058528 160.9
[M+H-H2O]+ 245.092630 150.0
[M+HCOO]- 307.093571 177.4
[M+CH3COO]- 321.109221 195.3
[M+Na-2H]- 283.070036 157.1
[M]+ 262.09482142 155.2
[M]- 262.09591858 155.2
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