CID 124472

Ci-933

Structural Information

Molecular Formula
C15H17NO5
SMILES
COC1=CC=C(C=C1)C(=O)N2C(CCC2=O)CCC(=O)O
InChI
InChI=1S/C15H17NO5/c1-21-12-6-2-10(3-7-12)15(20)16-11(4-8-13(16)17)5-9-14(18)19/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,18,19)
InChIKey
RETXVYVFAUXRHY-UHFFFAOYSA-N
Compound name
3-[1-(4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

291.1107 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.11798 164.8
[M+Na]+ 314.09992 170.9
[M-H]- 290.10342 168.8
[M+NH4]+ 309.14452 179.8
[M+K]+ 330.07386 168.6
[M+H-H2O]+ 274.10796 157.6
[M+HCOO]- 336.10890 183.5
[M+CH3COO]- 350.12455 198.3
[M+Na-2H]- 312.08537 163.3
[M]+ 291.11015 165.8
[M]- 291.11125 165.8
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