CID 39944

Brn 0560113

Structural Information

Molecular Formula
C18H15NO4
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C(=O)C)C(=O)O
InChI
InChI=1S/C18H15NO4/c1-10(18(21)22)14-7-8-16-15(9-14)19-17(23-16)13-5-3-12(4-6-13)11(2)20/h3-10H,1-2H3,(H,21,22)
InChIKey
RINYHQOSGRLIMH-UHFFFAOYSA-N
Compound name
2-[2-(4-acetylphenyl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

309.1001 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 170.0
[M+Na]+ 332.08932 178.8
[M-H]- 308.09282 176.7
[M+NH4]+ 327.13392 184.1
[M+K]+ 348.06326 176.2
[M+H-H2O]+ 292.09736 162.6
[M+HCOO]- 354.09830 189.4
[M+CH3COO]- 368.11395 204.5
[M+Na-2H]- 330.07477 172.0
[M]+ 309.09955 174.4
[M]- 309.10065 174.4
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

patents stripe