CID 3015594

5-mesyl-6-nitrobenzoxazol-2(3h)-one

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 147.5
[M+Na]+ 280.98388 158.5
[M-H]- 256.98738 152.0
[M+NH4]+ 276.02848 163.7
[M+K]+ 296.95782 152.1
[M+H-H2O]+ 240.99192 147.0
[M+HCOO]- 302.99286 166.3
[M+CH3COO]- 317.00851 180.2
[M+Na-2H]- 278.96933 157.0
[M]+ 257.99411 151.6
[M]- 257.99521 151.6
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.