CID 82740

Picryl sulfone

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

70
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 177.7
[M+Na]+ 510.93984 181.6
[M+NH4]+ 505.98444 185.8
[M+K]+ 526.91378 191.7
[M-H]- 486.94334 178.3
[M+Na-2H]- 508.92529 177.1
[M]+ 487.95007 180.9
[M]- 487.95117 180.9
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