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]+ 198.07608 140.0
[M+Na]+ 220.05802 147.5
[M-H]- 196.06152 141.3
[M+NH4]+ 215.10262 159.0
[M+K]+ 236.03196 146.8
[M+H-H2O]+ 180.06606 134.5
[M+HCOO]- 242.06700 159.5
[M+CH3COO]- 256.08265 182.4
[M+Na-2H]- 218.04347 139.6
[M]+ 197.06825 140.3
[M]- 197.06935 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.