CID 371337

Nsc645468

Structural Information

Molecular Formula
C11H8N2O3S
SMILES
C1OC2=CC=CC=C2C3=NC=NC=C3S1(=O)=O
InChI
InChI=1S/C11H8N2O3S/c14-17(15)7-16-9-4-2-1-3-8(9)11-10(17)5-12-6-13-11/h1-6H,7H2
InChIKey
FYUILLLHLJAQAF-UHFFFAOYSA-N
Compound name
[1,3]benzoxathiepino[5,4-d]pyrimidine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.02556 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03284 148.4
[M+Na]+ 271.01478 158.7
[M-H]- 247.01828 153.7
[M+NH4]+ 266.05938 165.3
[M+K]+ 286.98872 159.7
[M+H-H2O]+ 231.02282 141.7
[M+HCOO]- 293.02376 162.8
[M+CH3COO]- 307.03941 160.9
[M+Na-2H]- 269.00023 157.6
[M]+ 248.02501 149.6
[M]- 248.02611 149.6
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.