CID 387872

Nsc682087

Structural Information

Molecular Formula
C30H22F2N6O8
SMILES
COC1=CC=C(C=C1)C2N(C(=O)N3N2C(=O)N(C3C4=CC=C(C=C4)OC)C5=CC(=C(C=C5)F)[N+](=O)[O-])C6=CC(=C(C=C6)F)[N+](=O)[O-]
InChI
InChI=1S/C30H22F2N6O8/c1-45-21-9-3-17(4-10-21)27-33(19-7-13-23(31)25(15-19)37(41)42)29(39)36-28(18-5-11-22(46-2)12-6-18)34(30(40)35(27)36)20-8-14-24(32)26(16-20)38(43)44/h3-16,27-28H,1-2H3
InChIKey
GLCKNHHVKAHVQM-UHFFFAOYSA-N
Compound name
2,6-bis(4-fluoro-3-nitrophenyl)-1,5-bis(4-methoxyphenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.1467 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.15398 247.2
[M+Na]+ 655.13592 249.2
[M-H]- 631.13942 257.6
[M+NH4]+ 650.18052 243.9
[M+K]+ 671.10986 235.8
[M+H-H2O]+ 615.14396 240.1
[M+HCOO]- 677.14490 259.2
[M+CH3COO]- 691.16055 255.0
[M+Na-2H]- 653.12137 246.5
[M]+ 632.14615 243.7
[M]- 632.14725 243.7
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.