CID 316175

Picryl sulfide

Structural Information

Molecular Formula
C12H4N6O12S
SMILES
C1=C(C=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)5-1-7(15(23)24)11(8(2-5)16(25)26)31-12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H
InChIKey
XHJPTLWIOZRBQB-UHFFFAOYSA-N
Compound name
1,3,5-trinitro-2-(2,4,6-trinitrophenyl)sulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
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

literature stripe

Patent stripe

patents stripe