CID 39952

Brn 0567987

Structural Information

Molecular Formula
C17H13NO5
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC4=C(C=C3)OCO4)C(=O)O
InChI
InChI=1S/C17H13NO5/c1-9(17(19)20)10-2-4-13-12(6-10)18-16(23-13)11-3-5-14-15(7-11)22-8-21-14/h2-7,9H,8H2,1H3,(H,19,20)
InChIKey
GYPZUNUCQUOPSL-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

311.07938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 166.4
[M+Na]+ 334.06860 180.0
[M+NH4]+ 329.11320 173.6
[M+K]+ 350.04254 179.7
[M-H]- 310.07210 172.6
[M+Na-2H]- 332.05405 169.9
[M]+ 311.07883 170.1
[M]- 311.07993 170.1
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