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 181.7
[M+Na]+ 309.00777 188.7
[M-H]- 285.01127 187.1
[M+NH4]+ 304.05237 191.2
[M+K]+ 324.98171 185.7
[M+H-H2O]+ 269.01581 158.8
[M+HCOO]- 331.01675 194.5
[M+CH3COO]- 345.03240 184.1
[M+Na-2H]- 306.99322 180.7
[M]+ 286.01800 171.2
[M]- 286.01910 171.2
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