CID 12488953

Hexanitrobenzene

Structural Information

Molecular Formula
C6N6O12
SMILES
C1(=C(C(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6N6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18
InChIKey
BVKZIAODKDJPLW-UHFFFAOYSA-N
Compound name
1,2,3,4,5,6-hexanitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

91
Patents

347.95743 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.96471 153.2
[M+Na]+ 370.94665 157.0
[M+NH4]+ 365.99125 161.0
[M+K]+ 386.92059 167.6
[M-H]- 346.95015 152.5
[M+Na-2H]- 368.93210 153.1
[M]+ 347.95688 155.7
[M]- 347.95798 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe