CID 237978

Nsc42075

Structural Information

Molecular Formula
C10H12N2O5S
SMILES
C1COS(=O)OCCN1C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O5S/c13-12(14)10-3-1-9(2-4-10)11-5-7-16-18(15)17-8-6-11/h1-4H,5-8H2
InChIKey
UTHXPPXSISCFGE-UHFFFAOYSA-N
Compound name
6-(4-nitrophenyl)-1,3,2,6-dioxathiazocane 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0467 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.053976 151.1
[M+Na]+ 295.035918 155.4
[M-H]- 271.039424 154.4
[M+NH4]+ 290.080523 156.6
[M+K]+ 311.009858 154.5
[M+H-H2O]+ 255.043960 148.8
[M+HCOO]- 317.044901 158.0
[M+CH3COO]- 331.060551 223.8
[M+Na-2H]- 293.021366 152.4
[M]+ 272.04615142 150.5
[M]- 272.04724858 150.5
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.