CID 39955

Brn 1089598

Structural Information

Molecular Formula
C17H12F3NO3
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C17H12F3NO3/c1-9(16(22)23)10-5-6-14-13(8-10)21-15(24-14)11-3-2-4-12(7-11)17(18,19)20/h2-9H,1H3,(H,22,23)
InChIKey
IWQDAJHWXYWODB-UHFFFAOYSA-N
Compound name
2-[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.07693 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08421 172.6
[M+Na]+ 358.06615 182.7
[M-H]- 334.06965 175.5
[M+NH4]+ 353.11075 185.8
[M+K]+ 374.04009 178.8
[M+H-H2O]+ 318.07419 163.0
[M+HCOO]- 380.07513 188.2
[M+CH3COO]- 394.09078 206.9
[M+Na-2H]- 356.05160 175.3
[M]+ 335.07638 172.8
[M]- 335.07748 172.8
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