CID 212363

Tetranitroxylene

Structural Information

Molecular Formula
C8H6N4O8
SMILES
C1=CC(=CC=C1C([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H6N4O8/c13-9(14)7(10(15)16)5-1-2-6(4-3-5)8(11(17)18)12(19)20/h1-4,7-8H
InChIKey
KMRRAUKINNGJAR-UHFFFAOYSA-N
Compound name
1,4-bis(dinitromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

286.01855 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02583 156.6
[M+Na]+ 309.00777 161.8
[M+NH4]+ 304.05237 165.3
[M+K]+ 324.98171 172.2
[M-H]- 285.01127 153.9
[M+Na-2H]- 306.99322 155.6
[M]+ 286.01800 158.8
[M]- 286.01910 158.8
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