CID 155497

Isopatulin

Structural Information

Molecular Formula

C₇H₆O₄

SMILES

C1C2=CC(=O)OC2=CC(O1)O

InChI

InChI=1S/C7H6O4/c8-6-2-5-4(3-10-6)1-7(9)11-5/h1-2,6,8H,3H2

InChIKey

ZGBMSNKHUHZKEP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 16
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]+	155.033886	124.4
[M+Na]+	177.015828	133.7
[M-H]-	153.019334	129.4
[M+NH4]+	172.060433	145.2
[M+K]+	192.989768	134.5
[M+H-H2O]+	137.023870	120.4
[M+HCOO]-	199.024811	145.1
[M+CH3COO]-	213.040461	170.6
[M+Na-2H]-	175.001276	132.7
[M]+	154.02606142	125.6
[M]-	154.02715858	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe