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

7
Patents

309.1001 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.107376 170.0
[M+Na]+ 332.089318 178.8
[M-H]- 308.092824 176.7
[M+NH4]+ 327.133923 184.1
[M+K]+ 348.063258 176.2
[M+H-H2O]+ 292.097360 162.6
[M+HCOO]- 354.098301 189.4
[M+CH3COO]- 368.113951 204.5
[M+Na-2H]- 330.074766 172.0
[M]+ 309.09955142 174.4
[M]- 309.10064858 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