CID 3061214

Brn 4524289

Structural Information

Molecular Formula
C18H14ClNO3
SMILES
CC(C1=CC=C(C=C1)C2=NOC(=C2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C18H14ClNO3/c1-11(18(21)22)12-2-4-13(5-3-12)16-10-17(23-20-16)14-6-8-15(19)9-7-14/h2-11H,1H3,(H,21,22)
InChIKey
ZQDTVSMQYRGCRV-UHFFFAOYSA-N
Compound name
2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.06622 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.073496 174.1
[M+Na]+ 350.055438 182.8
[M-H]- 326.058944 182.5
[M+NH4]+ 345.100043 187.0
[M+K]+ 366.029378 178.1
[M+H-H2O]+ 310.063480 166.2
[M+HCOO]- 372.064421 189.6
[M+CH3COO]- 386.080071 185.5
[M+Na-2H]- 348.040886 174.9
[M]+ 327.06567142 177.8
[M]- 327.06676858 177.8
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

No patent data available for this compound.