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

172
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 209.3
[M+Na]+ 478.95002 210.0
[M-H]- 454.95352 209.4
[M+NH4]+ 473.99462 210.1
[M+K]+ 494.92396 211.2
[M+H-H2O]+ 438.95806 210.0
[M+HCOO]- 500.95900 211.7
[M+CH3COO]- 514.97465 208.0
[M+Na-2H]- 476.93547 214.3
[M]+ 455.96025 210.2
[M]- 455.96135 210.2
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