CID 253892

92042-81-4

Structural Information

Molecular Formula
C13H17NO6S
SMILES
CCOC1(CS(=O)(=O)C1C2=CC=C(C=C2)[N+](=O)[O-])OCC
InChI
InChI=1S/C13H17NO6S/c1-3-19-13(20-4-2)9-21(17,18)12(13)10-5-7-11(8-6-10)14(15)16/h5-8,12H,3-4,9H2,1-2H3
InChIKey
GXNJEKSQCKONQD-UHFFFAOYSA-N
Compound name
3,3-diethoxy-2-(4-nitrophenyl)thietane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07767 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08495 162.3
[M+Na]+ 338.06689 166.8
[M-H]- 314.07039 168.4
[M+NH4]+ 333.11149 173.1
[M+K]+ 354.04083 164.3
[M+H-H2O]+ 298.07493 155.2
[M+HCOO]- 360.07587 179.7
[M+CH3COO]- 374.09152 198.7
[M+Na-2H]- 336.05234 167.7
[M]+ 315.07712 175.1
[M]- 315.07822 175.1
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.