CID 13295498

Schembl4297338

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

C1CC2C(C1CO)CC(=O)O2

InChI

InChI=1S/C8H12O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h5-7,9H,1-4H2

InChIKey

RLXGPZUNVLXZNQ-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 156.07864 Da
Monoisotopic Mass: 0.2
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]+	157.085916	131.7
[M+Na]+	179.067858	139.2
[M-H]-	155.071364	135.3
[M+NH4]+	174.112463	155.3
[M+K]+	195.041798	138.6
[M+H-H2O]+	139.075900	128.2
[M+HCOO]-	201.076841	151.9
[M+CH3COO]-	215.092491	172.2
[M+Na-2H]-	177.053306	135.1
[M]+	156.07809142	130.3
[M]-	156.07918858	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe