CID 86925

4-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H7NO4
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)C=CC2=O
InChI
InChI=1S/C11H7NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-6H,(H,15,16)
InChIKey
LKUOJDGRNKVVFF-UHFFFAOYSA-N
Compound name
4-(2,5-dioxopyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1670
Patents

217.0375 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04478 142.2
[M+Na]+ 240.02672 151.6
[M-H]- 216.03022 147.2
[M+NH4]+ 235.07132 160.4
[M+K]+ 256.00066 148.7
[M+H-H2O]+ 200.03476 135.7
[M+HCOO]- 262.03570 164.5
[M+CH3COO]- 276.05135 183.5
[M+Na-2H]- 238.01217 144.8
[M]+ 217.03695 142.4
[M]- 217.03805 142.4
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