CID 16728045

Chembl226434

Structural Information

Molecular Formula
C18H13NO8
SMILES
COC(=O)C1=CC=CC=C1C2=C(C=C(C=C2)C(=O)CC(=O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H13NO8/c1-27-18(24)13-5-3-2-4-11(13)12-7-6-10(8-14(12)19(25)26)15(20)9-16(21)17(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKey
KDKKTFKJWZJYAG-UHFFFAOYSA-N
Compound name
4-[4-(2-methoxycarbonylphenyl)-3-nitrophenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.06412 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07140 178.9
[M+Na]+ 394.05334 183.1
[M-H]- 370.05684 184.2
[M+NH4]+ 389.09794 188.2
[M+K]+ 410.02728 177.8
[M+H-H2O]+ 354.06138 175.1
[M+HCOO]- 416.06232 199.1
[M+CH3COO]- 430.07797 207.9
[M+Na-2H]- 392.03879 179.8
[M]+ 371.06357 180.3
[M]- 371.06467 180.3
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

No patent data available for this compound.