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]+ 328.07350 174.1
[M+Na]+ 350.05544 182.8
[M-H]- 326.05894 182.5
[M+NH4]+ 345.10004 187.0
[M+K]+ 366.02938 178.1
[M+H-H2O]+ 310.06348 166.2
[M+HCOO]- 372.06442 189.6
[M+CH3COO]- 386.08007 185.5
[M+Na-2H]- 348.04089 174.9
[M]+ 327.06567 177.8
[M]- 327.06677 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.