CID 54206

78506-80-6

Structural Information

Molecular Formula
C25H14N4O11
SMILES
C1=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/C25H14N4O11/c30-21-18(10-13-4-2-1-3-5-13)22(31)27(15-7-9-17(24(34)35)20(12-15)29(39)40)25(36)26(21)14-6-8-16(23(32)33)19(11-14)28(37)38/h1-12H,(H,32,33)(H,34,35)
InChIKey
XCDHVDYXCXJJID-UHFFFAOYSA-N
Compound name
4-[5-benzylidene-3-(4-carboxy-3-nitrophenyl)-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

546.0659 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.07318 219.4
[M+Na]+ 569.05512 219.9
[M-H]- 545.05862 226.7
[M+NH4]+ 564.09972 215.9
[M+K]+ 585.02906 208.6
[M+H-H2O]+ 529.06316 215.0
[M+HCOO]- 591.06410 232.5
[M+CH3COO]- 605.07975 233.6
[M+Na-2H]- 567.04057 221.9
[M]+ 546.06535 213.6
[M]- 546.06645 213.6
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.