CID 3015594

31770-95-3

Structural Information

Molecular Formula
C8H6N2O6S
SMILES
CS(=O)(=O)C1=C(C=C2C(=C1)NC(=O)O2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O6S/c1-17(14,15)7-2-4-6(16-8(11)9-4)3-5(7)10(12)13/h2-3H,1H3,(H,9,11)
InChIKey
MVPPGNRJNZBDAK-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-6-nitro-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.99466 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.00194 147.4
[M+Na]+ 280.98388 159.6
[M+NH4]+ 276.02848 153.1
[M+K]+ 296.95782 159.4
[M-H]- 256.98738 148.5
[M+Na-2H]- 278.96933 150.5
[M]+ 257.99411 149.6
[M]- 257.99521 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.