CID 363188

Nsc627862

Structural Information

Molecular Formula
C14H6N2O8
SMILES
C1=C2C3=C(C=C(N3)C(=O)O)C(=O)C(=O)C2=NC(=C1C(=O)O)C(=O)O
InChI
InChI=1S/C14H6N2O8/c17-10-4-2-6(13(21)22)15-7(4)3-1-5(12(19)20)9(14(23)24)16-8(3)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
InChIKey
NPAGUHKIPYWUST-UHFFFAOYSA-N
Compound name
4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,8-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.01242 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01970 165.0
[M+Na]+ 353.00164 174.2
[M-H]- 329.00514 164.0
[M+NH4]+ 348.04624 177.0
[M+K]+ 368.97558 171.0
[M+H-H2O]+ 313.00968 159.5
[M+HCOO]- 375.01062 177.2
[M+CH3COO]- 389.02627 203.0
[M+Na-2H]- 350.98709 165.2
[M]+ 330.01187 166.1
[M]- 330.01297 166.1
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.