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 153.9
[M+Na]+ 279.00460 159.3
[M-H]- 255.00810 157.5
[M+NH4]+ 274.04920 168.7
[M+K]+ 294.97854 148.8
[M+H-H2O]+ 239.01264 156.0
[M+HCOO]- 301.01358 173.6
[M+CH3COO]- 315.02923 182.9
[M+Na-2H]- 276.99005 158.7
[M]+ 256.01483 152.7
[M]- 256.01593 152.7
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

No patent data available for this compound.