CID 3052173

Acetic acid, ((4-(2-benzofuranylcarbonyl)-1-naphthalenyl)oxy)-

Structural Information

Molecular Formula
C21H14O5
SMILES
C1=CC=C2C(=C1)C=C(O2)C(=O)C3=CC=C(C4=CC=CC=C43)OCC(=O)O
InChI
InChI=1S/C21H14O5/c22-20(23)12-25-18-10-9-16(14-6-2-3-7-15(14)18)21(24)19-11-13-5-1-4-8-17(13)26-19/h1-11H,12H2,(H,22,23)
InChIKey
BUKLIHQQJFHKQG-UHFFFAOYSA-N
Compound name
2-[4-(1-benzofuran-2-carbonyl)naphthalen-1-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.08414 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09142 178.1
[M+Na]+ 369.07336 186.7
[M-H]- 345.07686 186.7
[M+NH4]+ 364.11796 192.5
[M+K]+ 385.04730 183.5
[M+H-H2O]+ 329.08140 170.5
[M+HCOO]- 391.08234 198.4
[M+CH3COO]- 405.09799 189.7
[M+Na-2H]- 367.05881 182.5
[M]+ 346.08359 183.5
[M]- 346.08469 183.5
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

No patent data available for this compound.