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]+ 547.073176 219.4
[M+Na]+ 569.055118 219.9
[M-H]- 545.058624 226.7
[M+NH4]+ 564.099723 215.9
[M+K]+ 585.029058 208.6
[M+H-H2O]+ 529.063160 215.0
[M+HCOO]- 591.064101 232.5
[M+CH3COO]- 605.079751 233.6
[M+Na-2H]- 567.040566 221.9
[M]+ 546.06535142 213.6
[M]- 546.06644858 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.