CID 3043671

55916-27-3

Structural Information

Molecular Formula
C17H12O4
SMILES
CC(=O)OC1=CC=CC2=C1C(=O)C(C2=O)C3=CC=CC=C3
InChI
InChI=1S/C17H12O4/c1-10(18)21-13-9-5-8-12-15(13)17(20)14(16(12)19)11-6-3-2-4-7-11/h2-9,14H,1H3
InChIKey
UNXCIGGLAICSNJ-UHFFFAOYSA-N
Compound name
(1,3-dioxo-2-phenylinden-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.07355 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08083 160.6
[M+Na]+ 303.06277 170.1
[M-H]- 279.06627 169.1
[M+NH4]+ 298.10737 179.5
[M+K]+ 319.03671 166.3
[M+H-H2O]+ 263.07081 154.0
[M+HCOO]- 325.07175 183.4
[M+CH3COO]- 339.08740 199.6
[M+Na-2H]- 301.04822 162.7
[M]+ 280.07300 163.3
[M]- 280.07410 163.3
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.