CID 4696

Patulin

Structural Information

Molecular Formula

C₇H₆O₄

SMILES

C1C=C2C(=CC(=O)O2)C(O1)O

InChI

InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2

InChIKey

ZRWPUFFVAOMMNM-UHFFFAOYSA-N

Compound name

4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1078
References: 10842
Patents: 154.02661 Da
Monoisotopic Mass: -1.0
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]+	155.03389	124.4
[M+Na]+	177.01583	133.7
[M-H]-	153.01933	129.4
[M+NH4]+	172.06043	145.2
[M+K]+	192.98977	134.5
[M+H-H2O]+	137.02387	120.4
[M+HCOO]-	199.02481	145.1
[M+CH3COO]-	213.04046	170.6
[M+Na-2H]-	175.00128	132.7
[M]+	154.02606	125.6
[M]-	154.02716	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe