CID 78732

2(3h)-benzoxazolone, 6-[(2-hydroxyethyl)sulfonyl]-

Structural Information

Molecular Formula
C9H9NO5S
SMILES
C1=CC2=C(C=C1S(=O)(=O)CCO)OC(=O)N2
InChI
InChI=1S/C9H9NO5S/c11-3-4-16(13,14)6-1-2-7-8(5-6)15-9(12)10-7/h1-2,5,11H,3-4H2,(H,10,12)
InChIKey
NLKFSULXKPSHMS-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

243.02014 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.02742 147.0
[M+Na]+ 266.00936 158.7
[M-H]- 242.01286 149.7
[M+NH4]+ 261.05396 164.3
[M+K]+ 281.98330 155.7
[M+H-H2O]+ 226.01740 142.4
[M+HCOO]- 288.01834 163.5
[M+CH3COO]- 302.03399 180.8
[M+Na-2H]- 263.99481 153.5
[M]+ 243.01959 153.0
[M]- 243.02069 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe