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

102
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 197.6
[M+Na]+ 370.94665 198.3
[M-H]- 346.95015 197.7
[M+NH4]+ 365.99125 198.4
[M+K]+ 386.92059 199.7
[M+H-H2O]+ 330.95469 198.5
[M+HCOO]- 392.95563 200.3
[M+CH3COO]- 406.97128 195.6
[M+Na-2H]- 368.93210 203.7
[M]+ 347.95688 198.7
[M]- 347.95798 198.7
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