CID 328051

Nsc305482

Structural Information

Molecular Formula
C22H14N4O10
SMILES
C1=CC(=CC=C1C2C3C(C(=O)OC3=O)N4N2C5C(C4C6=CC=C(C=C6)[N+](=O)[O-])C(=O)OC5=O)[N+](=O)[O-]
InChI
InChI=1S/C22H14N4O10/c27-19-13-15(9-1-5-11(6-2-9)25(31)32)23-18-14(20(28)36-22(18)30)16(24(23)17(13)21(29)35-19)10-3-7-12(8-4-10)26(33)34/h1-8,13-18H
InChIKey
PNKQZRLRTWOQMT-UHFFFAOYSA-N
Compound name
7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.07098 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.07826 212.0
[M+Na]+ 517.06020 214.4
[M-H]- 493.06370 224.5
[M+NH4]+ 512.10480 219.8
[M+K]+ 533.03414 206.0
[M+H-H2O]+ 477.06824 216.3
[M+HCOO]- 539.06918 226.3
[M+CH3COO]- 553.08483 229.2
[M+Na-2H]- 515.04565 213.6
[M]+ 494.07043 210.9
[M]- 494.07153 210.9
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.