CID 84104

13920-98-4

Structural Information

Molecular Formula
C8H7NO4S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)OC(=O)N2
InChI
InChI=1S/C8H7NO4S/c1-14(11,12)5-2-3-7-6(4-5)9-8(10)13-7/h2-4H,1H3,(H,9,10)
InChIKey
QUKRTJQSGPLQKQ-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

975
Patents

213.00958 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.01686 141.4
[M+Na]+ 235.99880 154.0
[M+NH4]+ 231.04340 148.5
[M+K]+ 251.97274 149.8
[M-H]- 212.00230 142.1
[M+Na-2H]- 233.98425 145.6
[M]+ 213.00903 143.8
[M]- 213.01013 143.8
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

patents stripe