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 167.8
[M+Na]+ 334.06860 177.3
[M-H]- 310.07210 176.9
[M+NH4]+ 329.11320 181.8
[M+K]+ 350.04254 177.3
[M+H-H2O]+ 294.07664 162.4
[M+HCOO]- 356.07758 185.6
[M+CH3COO]- 370.09323 180.4
[M+Na-2H]- 332.05405 171.4
[M]+ 311.07883 174.1
[M]- 311.07993 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