CID 39954

Brn 1087799

Structural Information

Molecular Formula
C16H11Cl2NO3
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=C(C=C(C=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C16H11Cl2NO3/c1-8(16(20)21)9-2-5-14-13(6-9)19-15(22-14)11-4-3-10(17)7-12(11)18/h2-8H,1H3,(H,20,21)
InChIKey
BNWXPOSRRBVXAD-UHFFFAOYSA-N
Compound name
2-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

335.0116 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01888 171.2
[M+Na]+ 358.00082 187.9
[M+NH4]+ 353.04542 179.3
[M+K]+ 373.97476 182.2
[M-H]- 334.00432 175.6
[M+Na-2H]- 355.98627 178.0
[M]+ 335.01105 175.6
[M]- 335.01215 175.6
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