CID 23117

6632-20-8

Structural Information

Molecular Formula
C18H16N4O9
SMILES
C1CCC(CC1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H16N4O9/c23-19(24)12-6-7-17(15(9-12)21(27)28)31-18-14(11-4-2-1-3-5-11)8-13(20(25)26)10-16(18)22(29)30/h6-11H,1-5H2
InChIKey
OIXBXXCSARZQSW-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(2,4-dinitrophenoxy)-3,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.09174 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.09902 205.1
[M+Na]+ 455.08096 212.8
[M-H]- 431.08446 209.7
[M+NH4]+ 450.12556 213.5
[M+K]+ 471.05490 207.6
[M+H-H2O]+ 415.08900 183.0
[M+HCOO]- 477.08994 228.0
[M+CH3COO]- 491.10559 209.0
[M+Na-2H]- 453.06641 201.3
[M]+ 432.09119 192.9
[M]- 432.09229 192.9
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.