CID 3052170

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

Structural Information

Molecular Formula
C17H12O5
SMILES
C1=CC=C2C(=C1)C(=CC=C2OCC(=O)O)C(=O)C3=CC=CO3
InChI
InChI=1S/C17H12O5/c18-16(19)10-22-14-8-7-13(11-4-1-2-5-12(11)14)17(20)15-6-3-9-21-15/h1-9H,10H2,(H,18,19)
InChIKey
BDUUTOJOWVXQSB-UHFFFAOYSA-N
Compound name
2-[4-(furan-2-carbonyl)naphthalen-1-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06848 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07576 164.1
[M+Na]+ 319.05770 172.6
[M-H]- 295.06120 171.9
[M+NH4]+ 314.10230 179.7
[M+K]+ 335.03164 170.5
[M+H-H2O]+ 279.06574 157.2
[M+HCOO]- 341.06668 186.4
[M+CH3COO]- 355.08233 198.8
[M+Na-2H]- 317.04315 168.6
[M]+ 296.06793 169.3
[M]- 296.06903 169.3
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.