CID 152447

2-(4-nitrophenyl)-1,3-oxathiolane

Structural Information

Molecular Formula
C9H9NO3S
SMILES
C1CSC(O1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3S/c11-10(12)8-3-1-7(2-4-8)9-13-5-6-14-9/h1-4,9H,5-6H2
InChIKey
SXYNPHRNAFQAKD-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-1,3-oxathiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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 142.9
[M+Na]+ 234.019538 149.2
[M-H]- 210.023044 150.5
[M+NH4]+ 229.064143 161.5
[M+K]+ 249.993478 144.0
[M+H-H2O]+ 194.027580 141.5
[M+HCOO]- 256.028521 162.2
[M+CH3COO]- 270.044171 176.1
[M+Na-2H]- 232.004986 147.6
[M]+ 211.02977142 141.2
[M]- 211.03086858 141.2
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

No patent data available for this compound.