CID 198079

Sulfide, bis(trinitrophenyl)

Structural Information

Molecular Formula
C12H4N6O12S
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])SC2=C(C(=C(C(=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H4N6O12S/c19-13(20)5-3-1-2-4-6(5)31-12-10(17(27)28)8(15(23)24)7(14(21)22)9(16(25)26)11(12)18(29)30/h1-4H
InChIKey
OKWLCUWJPPORKE-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentanitro-6-(2-nitrophenyl)sulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

455.9608 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.96808 170.6
[M+Na]+ 478.95002 174.1
[M+NH4]+ 473.99462 178.2
[M+K]+ 494.92396 183.7
[M-H]- 454.95352 170.2
[M+Na-2H]- 476.93547 169.6
[M]+ 455.96025 173.1
[M]- 455.96135 173.1
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