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 139.1
[M+Na]+ 235.99880 152.1
[M-H]- 212.00230 143.5
[M+NH4]+ 231.04340 158.6
[M+K]+ 251.97274 149.6
[M+H-H2O]+ 196.00684 134.7
[M+HCOO]- 258.00778 157.3
[M+CH3COO]- 272.02343 178.0
[M+Na-2H]- 233.98425 146.2
[M]+ 213.00903 145.2
[M]- 213.01013 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