CID 11979391

78472-86-3

Structural Information

Molecular Formula
C25H14N4O12
SMILES
C1=CC(=CC=C1C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C25H14N4O12/c30-15-5-1-12(2-6-15)9-18-21(31)26(13-3-7-16(23(33)34)19(10-13)28(38)39)25(37)27(22(18)32)14-4-8-17(24(35)36)20(11-14)29(40)41/h1-11,30H,(H,33,34)(H,35,36)
InChIKey
MHKLAIOWYVEKHX-UHFFFAOYSA-N
Compound name
4-[3-(4-carboxy-3-nitrophenyl)-5-[(4-hydroxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.06085 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.06813 220.9
[M+Na]+ 585.05007 221.2
[M-H]- 561.05357 227.3
[M+NH4]+ 580.09467 216.3
[M+K]+ 601.02401 210.4
[M+H-H2O]+ 545.05811 216.7
[M+HCOO]- 607.05905 232.7
[M+CH3COO]- 621.07470 235.4
[M+Na-2H]- 583.03552 242.6
[M]+ 562.06030 215.2
[M]- 562.06140 215.2
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.