CID 16782869

2-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C9H11NO4
SMILES
CC(C)C(C(=O)O)N1C(=O)C=CC1=O
InChI
InChI=1S/C9H11NO4/c1-5(2)8(9(13)14)10-6(11)3-4-7(10)12/h3-5,8H,1-2H3,(H,13,14)
InChIKey
AEDBVOJCMIDZOT-UHFFFAOYSA-N
Compound name
2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.0688 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.076076 140.0
[M+Na]+ 220.058018 147.5
[M-H]- 196.061524 141.3
[M+NH4]+ 215.102623 159.0
[M+K]+ 236.031958 146.8
[M+H-H2O]+ 180.066060 134.5
[M+HCOO]- 242.067001 159.5
[M+CH3COO]- 256.082651 182.4
[M+Na-2H]- 218.043466 139.6
[M]+ 197.06825142 140.3
[M]- 197.06934858 140.3
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

No patent data available for this compound.