CID 7025

Penicillic acid

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

CC(=C)C(=O)C(=CC(=O)O)OC

InChI

InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)

InChIKey

VOUGEZYPVGAPBB-UHFFFAOYSA-N

Compound name

3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 140
References: 1916
Patents: 170.0579 Da
Monoisotopic Mass: 0.9
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]+	171.06518	134.4
[M+Na]+	193.04712	140.7
[M-H]-	169.05062	133.3
[M+NH4]+	188.09172	153.8
[M+K]+	209.02106	140.4
[M+H-H2O]+	153.05516	130.0
[M+HCOO]-	215.05610	153.9
[M+CH3COO]-	229.07175	177.8
[M+Na-2H]-	191.03257	135.1
[M]+	170.05735	134.9
[M]-	170.05845	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe