CID 211021

22057-31-4

Structural Information

Molecular Formula
C9H8N2O5S
SMILES
CC(=O)CSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O5S/c1-6(12)5-17-9-3-2-7(10(13)14)4-8(9)11(15)16/h2-4H,5H2,1H3
InChIKey
AIGQWZZOCYGAHR-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)sulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.01538 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.02266 156.9
[M+Na]+ 279.00460 163.5
[M+NH4]+ 274.04920 165.7
[M+K]+ 294.97854 172.9
[M-H]- 255.00810 156.2
[M+Na-2H]- 276.99005 156.9
[M]+ 256.01483 158.7
[M]- 256.01593 158.7
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.