CID 3094466

62671-90-3

Structural Information

Molecular Formula
C10H11NO7S2
SMILES
C1CS(=O)(=O)CC1OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO7S2/c12-11(13)8-1-3-10(4-2-8)20(16,17)18-9-5-6-19(14,15)7-9/h1-4,9H,5-7H2
InChIKey
DGQOMVNXDCFNQH-UHFFFAOYSA-N
Compound name
(1,1-dioxothiolan-3-yl) 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.99768 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.00496 167.7
[M+Na]+ 343.98690 174.3
[M-H]- 319.99040 174.0
[M+NH4]+ 339.03150 184.3
[M+K]+ 359.96084 167.0
[M+H-H2O]+ 303.99494 167.0
[M+HCOO]- 365.99588 181.3
[M+CH3COO]- 380.01153 189.4
[M+Na-2H]- 341.97235 173.8
[M]+ 320.99713 169.0
[M]- 320.99823 169.0
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.