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

28
Patents

169.0375 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04478 130.0
[M+Na]+ 192.02672 139.8
[M-H]- 168.03022 131.8
[M+NH4]+ 187.07132 150.5
[M+K]+ 208.00066 138.6
[M+H-H2O]+ 152.03476 124.9
[M+HCOO]- 214.03570 152.1
[M+CH3COO]- 228.05135 175.7
[M+Na-2H]- 190.01217 132.4
[M]+ 169.03695 131.2
[M]- 169.03805 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