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

780
Patents

213.00958 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.016856 139.1
[M+Na]+ 235.998798 152.1
[M-H]- 212.002304 143.5
[M+NH4]+ 231.043403 158.6
[M+K]+ 251.972738 149.6
[M+H-H2O]+ 196.006840 134.7
[M+HCOO]- 258.007781 157.3
[M+CH3COO]- 272.023431 178.0
[M+Na-2H]- 233.984246 146.2
[M]+ 213.00903142 145.2
[M]- 213.01012858 145.2
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