CID 20501

Stipitatic acid

Structural Information

Molecular Formula

C₈H₆O₅

SMILES

C1=C(C=C(C(=CC1=O)O)O)C(=O)O

InChI

InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)

InChIKey

ZGKNMKBZOSTFCB-UHFFFAOYSA-N

Compound name

5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 59
Patents: 182.02153 Da
Monoisotopic Mass: -0.4
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]+	183.02881	127.7
[M+Na]+	205.01075	134.7
[M-H]-	181.01425	129.7
[M+NH4]+	200.05535	144.6
[M+K]+	220.98469	138.4
[M+H-H2O]+	165.01879	123.8
[M+HCOO]-	227.01973	147.8
[M+CH3COO]-	241.03538	176.0
[M+Na-2H]-	202.99620	131.6
[M]+	182.02098	124.8
[M]-	182.02208	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe