CID 213216

25784-85-4

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CC(=O)CSC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3S/c1-7(11)6-14-9-4-2-8(3-5-9)10(12)13/h2-5H,6H2,1H3
InChIKey
NMRWIARNFRTDFG-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)sulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

211.03032 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.037596 142.4
[M+Na]+ 234.019538 149.2
[M-H]- 210.023044 146.3
[M+NH4]+ 229.064143 160.6
[M+K]+ 249.993478 142.7
[M+H-H2O]+ 194.027580 140.8
[M+HCOO]- 256.028521 162.0
[M+CH3COO]- 270.044171 179.4
[M+Na-2H]- 232.004986 146.5
[M]+ 211.02977142 143.2
[M]- 211.03086858 143.2
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