CID 82740

Benzene, 1,1'-sulfonylbis(2,4,6-trinitro-

Structural Information

Molecular Formula
C12H4N6O14S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H4N6O14S/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)33(31,32)12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H
InChIKey
LBSKWFDEDNVDAU-UHFFFAOYSA-N
Compound name
1,3,5-trinitro-2-(2,4,6-trinitrophenyl)sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

487.95062 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.95790 209.8
[M+Na]+ 510.93984 210.4
[M-H]- 486.94334 209.8
[M+NH4]+ 505.98444 210.5
[M+K]+ 526.91378 211.6
[M+H-H2O]+ 470.94788 210.4
[M+HCOO]- 532.94882 212.1
[M+CH3COO]- 546.96447 208.5
[M+Na-2H]- 508.92529 214.6
[M]+ 487.95007 210.6
[M]- 487.95117 210.6
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