CID 109135

61792-00-5

Structural Information

Molecular Formula
C26H10N6O16
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC2=C3C(=C(C=C2)[N+](=O)[O-])C(=O)C4=C(C=CC(=C4C3=O)OC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C26H10N6O16/c33-25-21-13(29(39)40)3-7-19(47-17-5-1-11(27(35)36)9-15(17)31(43)44)23(21)26(34)24-20(8-4-14(22(24)25)30(41)42)48-18-6-2-12(28(37)38)10-16(18)32(45)46/h1-10H
InChIKey
ZJSTXLBMDBNFRO-UHFFFAOYSA-N
Compound name
1,8-bis(2,4-dinitrophenoxy)-4,5-dinitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

662.0153 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.02258 235.6
[M+Na]+ 685.00452 236.1
[M-H]- 661.00802 235.6
[M+NH4]+ 680.04912 236.1
[M+K]+ 700.97846 236.8
[M+H-H2O]+ 645.01256 235.6
[M+HCOO]- 707.01350 237.1
[M+CH3COO]- 721.02915 235.8
[M+Na-2H]- 682.98997 237.8
[M]+ 662.01475 235.9
[M]- 662.01585 235.9
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

patents stripe