CID 115427578

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

Structural Information

Molecular Formula
C9H11NO4
SMILES
CC(C)(CN1C(=O)C=CC1=O)C(=O)O
InChI
InChI=1S/C9H11NO4/c1-9(2,8(13)14)5-10-6(11)3-4-7(10)12/h3-4H,5H2,1-2H3,(H,13,14)
InChIKey
DNSYNXUKPMCWLB-UHFFFAOYSA-N
Compound name
3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.0688 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 139.8
[M+Na]+ 220.05802 148.3
[M-H]- 196.06152 141.2
[M+NH4]+ 215.10262 159.1
[M+K]+ 236.03196 147.0
[M+H-H2O]+ 180.06606 134.9
[M+HCOO]- 242.06700 159.7
[M+CH3COO]- 256.08265 180.8
[M+Na-2H]- 218.04347 142.9
[M]+ 197.06825 141.0
[M]- 197.06935 141.0
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

No patent data available for this compound.