CID 185633

4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde

Structural Information

Molecular Formula

C₇H₆O₆

SMILES

C(=CO)C(=CC(=O)C(=O)O)C(=O)O

InChI

InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,8H,(H,10,11)(H,12,13)

InChIKey

QZWBTDVXBPUISR-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethenyl)-4-oxopent-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 39
Patents: 186.01643 Da
Monoisotopic Mass: -0.5
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]+	187.023706	135.3
[M+Na]+	209.005648	141.3
[M-H]-	185.009154	131.5
[M+NH4]+	204.050253	152.3
[M+K]+	224.979588	140.0
[M+H-H2O]+	169.013690	130.9
[M+HCOO]-	231.014631	152.7
[M+CH3COO]-	245.030281	172.7
[M+Na-2H]-	206.991096	135.5
[M]+	186.01588142	133.7
[M]-	186.01697858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe