CID 11829396

Schembl7700073

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

C=C1[C@@H]([C@H]1CO)CO

InChI

InChI=1S/C6H10O2/c1-4-5(2-7)6(4)3-8/h5-8H,1-3H2/t5-,6-/m0/s1

InChIKey

SUAJNHGXHTVCFN-WDSKDSINSA-N

Compound name

[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclopropyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 114.06808 Da
Monoisotopic Mass: -0.8
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]+	115.07536	120.4
[M+Na]+	137.05730	130.9
[M-H]-	113.06080	123.3
[M+NH4]+	132.10190	137.6
[M+K]+	153.03124	127.6
[M+H-H2O]+	97.065340	116.0
[M+HCOO]-	159.06628	142.3
[M+CH3COO]-	173.08193	169.6
[M+Na-2H]-	135.04275	126.0
[M]+	114.06753	122.3
[M]-	114.06863	122.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe