CID 368184

Ethyl s-picryl xanthate

Structural Information

Molecular Formula
C9H7N3O7S2
SMILES
CCOC(=S)SC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O7S2/c1-2-19-9(20)21-8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,2H2,1H3
InChIKey
LQOODQJNWNXOFA-UHFFFAOYSA-N
Compound name
O-ethyl (2,4,6-trinitrophenyl)sulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.97253 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.97981 173.4
[M+Na]+ 355.96175 203.7
[M-H]- 331.96525 196.7
[M+NH4]+ 351.00635 205.1
[M+K]+ 371.93569 159.4
[M+H-H2O]+ 315.96979 177.3
[M+HCOO]- 377.97073 214.6
[M+CH3COO]- 391.98638 190.7
[M+Na-2H]- 353.94720 178.0
[M]+ 332.97198 193.0
[M]- 332.97308 193.0
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

No patent data available for this compound.