CID 3042890

Brn 0572221

Structural Information

Molecular Formula
C17H15NO5S
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C17H15NO5S/c1-10(17(19)20)12-5-8-15-14(9-12)18-16(23-15)11-3-6-13(7-4-11)24(2,21)22/h3-10H,1-2H3,(H,19,20)
InChIKey
XHVPXKQOWIHLEO-UHFFFAOYSA-N
Compound name
2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0671 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07438 175.9
[M+Na]+ 368.05632 188.8
[M+NH4]+ 363.10092 181.9
[M+K]+ 384.03026 184.6
[M-H]- 344.05982 178.4
[M+Na-2H]- 366.04177 181.2
[M]+ 345.06655 178.9
[M]- 345.06765 178.9
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.