CID 54406343

Chembl3544833

Structural Information

Molecular Formula
C7H9NO4
SMILES
CC1(CC(=O)NC1=O)CC(=O)O
InChI
InChI=1S/C7H9NO4/c1-7(3-5(10)11)2-4(9)8-6(7)12/h2-3H2,1H3,(H,10,11)(H,8,9,12)
InChIKey
VQYNQRGUEVLDON-UHFFFAOYSA-N
Compound name
2-(3-methyl-2,5-dioxopyrrolidin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

171.05316 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.060436 132.5
[M+Na]+ 194.042378 140.9
[M-H]- 170.045884 132.4
[M+NH4]+ 189.086983 153.9
[M+K]+ 210.016318 139.1
[M+H-H2O]+ 154.050420 128.5
[M+HCOO]- 216.051361 151.6
[M+CH3COO]- 230.067011 171.9
[M+Na-2H]- 192.027826 135.5
[M]+ 171.05261142 130.4
[M]- 171.05370858 130.4
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