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]+ 212.03760 142.9
[M+Na]+ 234.01954 149.2
[M-H]- 210.02304 150.5
[M+NH4]+ 229.06414 161.5
[M+K]+ 249.99348 144.0
[M+H-H2O]+ 194.02758 141.5
[M+HCOO]- 256.02852 162.2
[M+CH3COO]- 270.04417 176.1
[M+Na-2H]- 232.00499 147.6
[M]+ 211.02977 141.2
[M]- 211.03087 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.