CID 22403517

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

Structural Information

Molecular Formula
C7H7NO4
SMILES
CC1=CC(=O)N(C1=O)CC(=O)O
InChI
InChI=1S/C7H7NO4/c1-4-2-5(9)8(7(4)12)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKey
GAOKXSIWDUODDM-UHFFFAOYSA-N
Compound name
2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

169.0375 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.044776 130.0
[M+Na]+ 192.026718 139.8
[M-H]- 168.030224 131.8
[M+NH4]+ 187.071323 150.5
[M+K]+ 208.000658 138.6
[M+H-H2O]+ 152.034760 124.9
[M+HCOO]- 214.035701 152.1
[M+CH3COO]- 228.051351 175.7
[M+Na-2H]- 190.012166 132.4
[M]+ 169.03695142 131.2
[M]- 169.03804858 131.2
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