CID 86926

17057-07-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1361
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 145.2
[M+Na]+ 240.02672 156.9
[M+NH4]+ 235.07132 151.5
[M+K]+ 256.00066 154.3
[M-H]- 216.03022 146.0
[M+Na-2H]- 238.01217 150.6
[M]+ 217.03695 146.7
[M]- 217.03805 146.7
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