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]+ 346.074376 177.0
[M+Na]+ 368.056318 187.1
[M-H]- 344.059824 184.2
[M+NH4]+ 363.100923 190.4
[M+K]+ 384.030258 184.3
[M+H-H2O]+ 328.064360 170.8
[M+HCOO]- 390.065301 191.8
[M+CH3COO]- 404.080951 206.2
[M+Na-2H]- 366.041766 179.8
[M]+ 345.06655142 184.4
[M]- 345.06764858 184.4
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.