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

8
Patents

311.07938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.086656 167.8
[M+Na]+ 334.068598 177.3
[M-H]- 310.072104 176.9
[M+NH4]+ 329.113203 181.8
[M+K]+ 350.042538 177.3
[M+H-H2O]+ 294.076640 162.4
[M+HCOO]- 356.077581 185.6
[M+CH3COO]- 370.093231 180.4
[M+Na-2H]- 332.054046 171.4
[M]+ 311.07883142 174.1
[M]- 311.07992858 174.1
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