CID 46378

Brn 1083952

Structural Information

Molecular Formula
C17H15NO3
SMILES
CC1=CC(=CC=C1)C2=NC3=C(O2)C=CC(=C3)C(C)C(=O)O
InChI
InChI=1S/C17H15NO3/c1-10-4-3-5-13(8-10)16-18-14-9-12(11(2)17(19)20)6-7-15(14)21-16/h3-9,11H,1-2H3,(H,19,20)
InChIKey
JDFQJYHRSPYWNQ-UHFFFAOYSA-N
Compound name
2-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

281.1052 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11248 163.6
[M+Na]+ 304.09442 173.1
[M-H]- 280.09792 170.3
[M+NH4]+ 299.13902 179.1
[M+K]+ 320.06836 170.0
[M+H-H2O]+ 264.10246 156.2
[M+HCOO]- 326.10340 184.0
[M+CH3COO]- 340.11905 176.1
[M+Na-2H]- 302.07987 167.1
[M]+ 281.10465 167.5
[M]- 281.10575 167.5
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