CID 17765246

20962-84-9

Structural Information

Molecular Formula

C₁₁H₆O₄

SMILES

C1=CC=C2C(=C1)C(=O)C=C(C2=O)C(=O)O

InChI

InChI=1S/C11H6O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5H,(H,14,15)

InChIKey

UZSCBEJDBQICON-UHFFFAOYSA-N

Compound name

1,4-dioxonaphthalene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 99
Patents: 202.02661 Da
Monoisotopic Mass: 2.1
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]+	203.033886	136.2
[M+Na]+	225.015828	145.9
[M-H]-	201.019334	140.2
[M+NH4]+	220.060433	155.9
[M+K]+	240.989768	143.1
[M+H-H2O]+	185.023870	130.9
[M+HCOO]-	247.024811	157.5
[M+CH3COO]-	261.040461	182.7
[M+Na-2H]-	223.001276	142.2
[M]+	202.02606142	136.6
[M]-	202.02715858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe