CID 604249

54978-55-1

Structural Information

Molecular Formula
C17H12O4
SMILES
C1=CC=C(C=C1)OC(=O)C2=C(C3=CC=CC=C3C(=C2)O)O
InChI
InChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H
InChIKey
XDUXGEPGVNWEBQ-UHFFFAOYSA-N
Compound name
phenyl 1,4-dihydroxynaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

441
Patents

280.07355 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08083 161.0
[M+Na]+ 303.06277 169.2
[M-H]- 279.06627 166.5
[M+NH4]+ 298.10737 176.4
[M+K]+ 319.03671 164.8
[M+H-H2O]+ 263.07081 153.5
[M+HCOO]- 325.07175 181.0
[M+CH3COO]- 339.08740 195.2
[M+Na-2H]- 301.04822 166.5
[M]+ 280.07300 161.6
[M]- 280.07410 161.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe