CID 171120

Epoformin

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

CC1=C[C@H]([C@@H]2[C@H](C1=O)O2)O

InChI

InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1

InChIKey

WCZPXJJNPSYRIV-QXRNQMCJSA-N

Compound name

(1R,5R,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 140.04735 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]+	141.05463	125.8
[M+Na]+	163.03657	139.5
[M+NH4]+	158.08117	135.1
[M+K]+	179.01051	136.3
[M-H]-	139.04007	135.1
[M+Na-2H]-	161.02202	132.3
[M]+	140.04680	131.5
[M]-	140.04790	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe