CID 54201

78472-89-6

Structural Information

Molecular Formula
C26H16N4O12
SMILES
COC1=CC=C(C=C1)C=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-]
InChI
InChI=1S/C26H16N4O12/c1-42-16-6-2-13(3-7-16)10-19-22(31)27(14-4-8-17(24(33)34)20(11-14)29(38)39)26(37)28(23(19)32)15-5-9-18(25(35)36)21(12-15)30(40)41/h2-12H,1H3,(H,33,34)(H,35,36)
InChIKey
MXOLLNXGMDTZLN-UHFFFAOYSA-N
Compound name
4-[3-(4-carboxy-3-nitrophenyl)-5-[(4-methoxyphenyl)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

576.0765 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.08378 225.9
[M+Na]+ 599.06572 226.1
[M-H]- 575.06922 233.3
[M+NH4]+ 594.11032 221.3
[M+K]+ 615.03966 215.8
[M+H-H2O]+ 559.07376 221.2
[M+HCOO]- 621.07470 238.6
[M+CH3COO]- 635.09035 240.0
[M+Na-2H]- 597.05117 228.0
[M]+ 576.07595 221.9
[M]- 576.07705 221.9
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.