CID 5381613

Nsc119894

Structural Information

Molecular Formula

C₁₆H₁₀O₅

SMILES

C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=C2/C=C/C(=O)O

InChI

InChI=1S/C16H10O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-8,17H,(H,19,20)/b6-5+

InChIKey

GKEOQSRVZYLDTJ-AATRIKPKSA-N

Compound name

(E)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 282.05283 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.06011	158.1
[M+Na]+	305.04205	168.3
[M-H]-	281.04555	162.5
[M+NH4]+	300.08665	173.6
[M+K]+	321.01599	164.6
[M+H-H2O]+	265.05009	151.5
[M+HCOO]-	327.05103	176.4
[M+CH3COO]-	341.06668	196.4
[M+Na-2H]-	303.02750	165.1
[M]+	282.05228	161.0
[M]-	282.05338	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe