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]+ 273.05398 151.1
[M+Na]+ 295.03592 155.4
[M-H]- 271.03942 154.4
[M+NH4]+ 290.08052 156.6
[M+K]+ 311.00986 154.5
[M+H-H2O]+ 255.04396 148.8
[M+HCOO]- 317.04490 158.0
[M+CH3COO]- 331.06055 223.8
[M+Na-2H]- 293.02137 152.4
[M]+ 272.04615 150.5
[M]- 272.04725 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.