CID 36590

3-carboxy-tropolone

Structural Information

Molecular Formula

C₈H₆O₄

SMILES

C1=CC(=C(C(=O)C=C1)O)C(=O)O

InChI

InChI=1S/C8H6O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChIKey

XSQOERZXJVUACX-UHFFFAOYSA-N

Compound name

2-hydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.02661 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]+	167.03389	124.6
[M+Na]+	189.01583	131.3
[M-H]-	165.01933	127.6
[M+NH4]+	184.06043	142.6
[M+K]+	204.98977	134.9
[M+H-H2O]+	149.02387	120.7
[M+HCOO]-	211.02481	146.0
[M+CH3COO]-	225.04046	175.0
[M+Na-2H]-	187.00128	129.7
[M]+	166.02606	121.7
[M]-	166.02716	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe